GENERAL INFO

Title: 000142178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 2
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: -476.736690982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0091 -0.2308 0.0002 1.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9954 -57.0746 -61.0132 6.4621 -0.0005 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -476.736696843 Eh
Zero-point correction 0.149702 Eh
Thermal correction to Energy 0.159918 Eh
Thermal correction to Enthalpy 0.160862 Eh
Thermal correction to Gibbs Free Energy 0.113426 Eh
Sum of electronic and zero-point Energies -476.586995 Eh
Sum of electronic and thermal Energies -476.576779 Eh
Sum of electronic and thermal Enthalpies -476.575835 Eh
Sum of electronic and thermal Free Energies -476.623270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0187 0.1856 -0.0002 1.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2497 -57.6458 -61.0135 -5.9137 0.0010 -0.0005

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