GENERAL INFO

Title: 000079585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 1
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: -478.903839982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3595 -2.0894 -0.7949 4.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1433 -61.5699 -67.1161 -8.5266 -2.4962 -4.9743

JOB |

Energies

Energy Value Units
SCF Done: -478.903789527 Eh
Zero-point correction 0.180109 Eh
Thermal correction to Energy 0.190478 Eh
Thermal correction to Enthalpy 0.191423 Eh
Thermal correction to Gibbs Free Energy 0.143428 Eh
Sum of electronic and zero-point Energies -478.723681 Eh
Sum of electronic and thermal Energies -478.713311 Eh
Sum of electronic and thermal Enthalpies -478.712367 Eh
Sum of electronic and thermal Free Energies -478.760361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4199 2.1065 0.3865 4.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6967 -62.4756 -65.8734 8.6628 1.2338 -4.9449

Report data Creative Commons License
This HTML file Creative Commons License