GENERAL INFO

Title: 000000904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -439.670038335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0939 -3.8555 0.0103 3.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9158 -54.6029 -62.8980 -9.2847 0.0216 0.0166

JOB |

Energies

Energy Value Units
SCF Done: -439.670012566 Eh
Zero-point correction 0.152151 Eh
Thermal correction to Energy 0.160520 Eh
Thermal correction to Enthalpy 0.161464 Eh
Thermal correction to Gibbs Free Energy 0.118450 Eh
Sum of electronic and zero-point Energies -439.517862 Eh
Sum of electronic and thermal Energies -439.509493 Eh
Sum of electronic and thermal Enthalpies -439.508549 Eh
Sum of electronic and thermal Free Energies -439.551563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0371 -3.8565 0.0102 3.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2973 -55.3072 -62.8976 -8.7309 0.0237 0.0107

Report data Creative Commons License
This HTML file Creative Commons License