GENERAL INFO

Title: 000292583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181016
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: -554.073620859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3079 4.1657 0.0187 4.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3147 -63.6859 -74.2759 5.2029 -0.0374 0.0117

JOB |

Energies

Energy Value Units
SCF Done: -554.073617201 Eh
Zero-point correction 0.182788 Eh
Thermal correction to Energy 0.194258 Eh
Thermal correction to Enthalpy 0.195202 Eh
Thermal correction to Gibbs Free Energy 0.145295 Eh
Sum of electronic and zero-point Energies -553.890829 Eh
Sum of electronic and thermal Energies -553.879359 Eh
Sum of electronic and thermal Enthalpies -553.878415 Eh
Sum of electronic and thermal Free Energies -553.928322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8324 4.2862 0.0004 4.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0731 -64.6348 -74.2764 4.5048 0.0013 -0.0009

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