GENERAL INFO

Title: 000150896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -477.733900831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3158 -4.5502 -0.6731 4.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2863 -65.9772 -66.9490 -8.9235 -1.1879 -1.5508

JOB |

Energies

Energy Value Units
SCF Done: -477.733880978 Eh
Zero-point correction 0.161016 Eh
Thermal correction to Energy 0.169479 Eh
Thermal correction to Enthalpy 0.170423 Eh
Thermal correction to Gibbs Free Energy 0.127660 Eh
Sum of electronic and zero-point Energies -477.572865 Eh
Sum of electronic and thermal Energies -477.564402 Eh
Sum of electronic and thermal Enthalpies -477.563458 Eh
Sum of electronic and thermal Free Energies -477.606221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1789 -4.5567 0.6788 4.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7379 -66.7562 -66.9642 8.2142 -1.0682 1.6458

Report data Creative Commons License
This HTML file Creative Commons License