GENERAL INFO

Title: 000138363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72187
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: -477.691308741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6855 -0.6112 -1.7532 3.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9668 -56.1509 -69.8082 1.9228 2.3872 1.3540

JOB |

Energies

Energy Value Units
SCF Done: -477.691298387 Eh
Zero-point correction 0.158658 Eh
Thermal correction to Energy 0.167940 Eh
Thermal correction to Enthalpy 0.168885 Eh
Thermal correction to Gibbs Free Energy 0.124131 Eh
Sum of electronic and zero-point Energies -477.532640 Eh
Sum of electronic and thermal Energies -477.523358 Eh
Sum of electronic and thermal Enthalpies -477.522414 Eh
Sum of electronic and thermal Free Energies -477.567167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5451 -1.1636 1.6814 3.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9633 -56.5480 -70.0357 -0.9467 2.5069 -0.0846

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