GENERAL INFO

Title: 000036977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -938.659961073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5652 1.7621 -0.7169 1.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6862 -106.8801 -123.5819 5.7442 -8.0587 -4.4976

JOB |

Energies

Energy Value Units
SCF Done: -938.659969176 Eh
Zero-point correction 0.336789 Eh
Thermal correction to Energy 0.358080 Eh
Thermal correction to Enthalpy 0.359024 Eh
Thermal correction to Gibbs Free Energy 0.284999 Eh
Sum of electronic and zero-point Energies -938.323181 Eh
Sum of electronic and thermal Energies -938.301890 Eh
Sum of electronic and thermal Enthalpies -938.300945 Eh
Sum of electronic and thermal Free Energies -938.374970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6791 1.5202 1.0802 1.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1565 -110.0553 -120.9350 -3.6526 -9.5643 6.9435

Report data Creative Commons License
This HTML file Creative Commons License