GENERAL INFO

Title: 000164889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -514.774599593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5201 1.8693 0.1231 2.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3802 -66.7830 -65.2615 -18.7678 -0.5863 -0.8712

JOB |

Energies

Energy Value Units
SCF Done: -514.774607516 Eh
Zero-point correction 0.153421 Eh
Thermal correction to Energy 0.164285 Eh
Thermal correction to Enthalpy 0.165229 Eh
Thermal correction to Gibbs Free Energy 0.117237 Eh
Sum of electronic and zero-point Energies -514.621187 Eh
Sum of electronic and thermal Energies -514.610323 Eh
Sum of electronic and thermal Enthalpies -514.609379 Eh
Sum of electronic and thermal Free Energies -514.657371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0586 -2.1677 -0.0027 2.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3482 -74.6457 -65.2043 15.8491 0.0368 -0.0032

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