GENERAL INFO

Title: 000183997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112973
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: -477.650679733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3828 -3.2005 -0.1448 3.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8425 -67.0545 -67.1666 -1.6987 -2.4633 -0.0511

JOB |

Energies

Energy Value Units
SCF Done: -477.650700226 Eh
Zero-point correction 0.157516 Eh
Thermal correction to Energy 0.166682 Eh
Thermal correction to Enthalpy 0.167626 Eh
Thermal correction to Gibbs Free Energy 0.122862 Eh
Sum of electronic and zero-point Energies -477.493184 Eh
Sum of electronic and thermal Energies -477.484018 Eh
Sum of electronic and thermal Enthalpies -477.483074 Eh
Sum of electronic and thermal Free Energies -477.527838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6923 3.1234 0.4201 3.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3719 -67.1387 -67.3624 0.4990 2.1585 -0.4294

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