GENERAL INFO

Title: 000231211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO2
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: -476.737106120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6281 1.7430 -0.0002 2.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4712 -61.1420 -61.1716 -2.2552 0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -476.737106837 Eh
Zero-point correction 0.150001 Eh
Thermal correction to Energy 0.159705 Eh
Thermal correction to Enthalpy 0.160649 Eh
Thermal correction to Gibbs Free Energy 0.113973 Eh
Sum of electronic and zero-point Energies -476.587106 Eh
Sum of electronic and thermal Energies -476.577402 Eh
Sum of electronic and thermal Enthalpies -476.576458 Eh
Sum of electronic and thermal Free Energies -476.623134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6662 -1.7066 -0.0002 2.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9181 -61.2854 -61.1717 -1.6053 -0.0007 0.0002

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