GENERAL INFO

Title: 000045170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 3
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: -859.926379005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6029 -4.7416 -2.7861 5.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3305 -118.6583 -106.9531 -16.0700 -14.0676 -9.9952

JOB |

Energies

Energy Value Units
SCF Done: -859.926399931 Eh
Zero-point correction 0.268781 Eh
Thermal correction to Energy 0.285684 Eh
Thermal correction to Enthalpy 0.286628 Eh
Thermal correction to Gibbs Free Energy 0.223437 Eh
Sum of electronic and zero-point Energies -859.657619 Eh
Sum of electronic and thermal Energies -859.640716 Eh
Sum of electronic and thermal Enthalpies -859.639772 Eh
Sum of electronic and thermal Free Energies -859.702963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3237 -4.4065 3.0722 5.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0909 -108.1440 -110.8998 19.0358 -14.6135 8.3482

Report data Creative Commons License
This HTML file Creative Commons License