GENERAL INFO

Title: 000028389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23094
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: -477.693184302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2532 2.6805 -3.1605 4.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7687 -63.4883 -66.6946 6.1538 -9.5700 7.9586

JOB |

Energies

Energy Value Units
SCF Done: -477.693186085 Eh
Zero-point correction 0.158818 Eh
Thermal correction to Energy 0.167964 Eh
Thermal correction to Enthalpy 0.168908 Eh
Thermal correction to Gibbs Free Energy 0.123340 Eh
Sum of electronic and zero-point Energies -477.534368 Eh
Sum of electronic and thermal Energies -477.525222 Eh
Sum of electronic and thermal Enthalpies -477.524278 Eh
Sum of electronic and thermal Free Energies -477.569846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2866 1.7601 -3.7492 4.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9344 -59.8098 -70.2255 3.3344 -10.6610 6.1682

Report data Creative Commons License
This HTML file Creative Commons License