GENERAL INFO

Title: 000125213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1051.60147322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8867 -2.0169 2.1053 3.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0060 -147.3189 -135.0289 5.8495 -10.8834 -9.3475

JOB |

Energies

Energy Value Units
SCF Done: -1051.60148548 Eh
Zero-point correction 0.331461 Eh
Thermal correction to Energy 0.353995 Eh
Thermal correction to Enthalpy 0.354939 Eh
Thermal correction to Gibbs Free Energy 0.275786 Eh
Sum of electronic and zero-point Energies -1051.270024 Eh
Sum of electronic and thermal Energies -1051.247490 Eh
Sum of electronic and thermal Enthalpies -1051.246546 Eh
Sum of electronic and thermal Free Energies -1051.325699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9760 2.0363 -2.0460 3.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7724 -146.7847 -135.2905 -7.3216 12.0291 -9.6967

Report data Creative Commons License
This HTML file Creative Commons License