GENERAL INFO

Title: 000095910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -439.639269049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6271 -1.0803 -0.4621 2.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4503 -60.6274 -59.0538 -7.9659 -6.4963 -3.5568

JOB |

Energies

Energy Value Units
SCF Done: -439.639289463 Eh
Zero-point correction 0.150924 Eh
Thermal correction to Energy 0.160252 Eh
Thermal correction to Enthalpy 0.161196 Eh
Thermal correction to Gibbs Free Energy 0.115223 Eh
Sum of electronic and zero-point Energies -439.488365 Eh
Sum of electronic and thermal Energies -439.479038 Eh
Sum of electronic and thermal Enthalpies -439.478094 Eh
Sum of electronic and thermal Free Energies -439.524066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7130 0.6679 0.6903 2.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0028 -57.8801 -60.3580 7.2616 6.9136 -3.1568

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