GENERAL INFO

Title: 000214671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2
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: -554.032125176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9825 0.5834 -2.4170 3.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4755 -72.5051 -74.1147 -2.8774 4.9332 5.4349

JOB |

Energies

Energy Value Units
SCF Done: -554.032130827 Eh
Zero-point correction 0.186724 Eh
Thermal correction to Energy 0.196902 Eh
Thermal correction to Enthalpy 0.197846 Eh
Thermal correction to Gibbs Free Energy 0.151433 Eh
Sum of electronic and zero-point Energies -553.845407 Eh
Sum of electronic and thermal Energies -553.835229 Eh
Sum of electronic and thermal Enthalpies -553.834285 Eh
Sum of electronic and thermal Free Energies -553.880698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9956 0.6453 -2.3849 3.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3750 -72.2626 -74.3625 -3.3101 4.4145 5.2967

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