GENERAL INFO

Title: 000032915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19297
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): 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: -938.569744003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9610 -2.0786 0.7146 4.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7230 -124.6067 -123.3114 -21.3791 -4.9576 -4.5130

JOB |

Energies

Energy Value Units
SCF Done: -938.569738251 Eh
Zero-point correction 0.334177 Eh
Thermal correction to Energy 0.356752 Eh
Thermal correction to Enthalpy 0.357696 Eh
Thermal correction to Gibbs Free Energy 0.279216 Eh
Sum of electronic and zero-point Energies -938.235562 Eh
Sum of electronic and thermal Energies -938.212987 Eh
Sum of electronic and thermal Enthalpies -938.212042 Eh
Sum of electronic and thermal Free Energies -938.290522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9708 2.0397 0.7705 4.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2145 -124.2379 -123.4418 -21.6493 3.7668 3.9385

Report data Creative Commons License
This HTML file Creative Commons License