GENERAL INFO

Title: 000086524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58517
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: -477.668285417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1516 4.0940 1.7232 4.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7559 -66.0982 -63.8856 15.3942 -1.4239 5.6576

JOB |

Energies

Energy Value Units
SCF Done: -477.668295743 Eh
Zero-point correction 0.156254 Eh
Thermal correction to Energy 0.166458 Eh
Thermal correction to Enthalpy 0.167402 Eh
Thermal correction to Gibbs Free Energy 0.119546 Eh
Sum of electronic and zero-point Energies -477.512042 Eh
Sum of electronic and thermal Energies -477.501838 Eh
Sum of electronic and thermal Enthalpies -477.500893 Eh
Sum of electronic and thermal Free Energies -477.548750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0335 -4.3146 -1.0656 4.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0500 -66.2874 -65.8189 -14.1477 3.3109 6.4525

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