GENERAL INFO

Title: 000030846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -513.618799622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3114 -3.8238 -0.0005 5.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7678 -57.0732 -65.7461 -9.6756 -0.0015 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -513.618804218 Eh
Zero-point correction 0.135123 Eh
Thermal correction to Energy 0.143862 Eh
Thermal correction to Enthalpy 0.144806 Eh
Thermal correction to Gibbs Free Energy 0.101457 Eh
Sum of electronic and zero-point Energies -513.483681 Eh
Sum of electronic and thermal Energies -513.474942 Eh
Sum of electronic and thermal Enthalpies -513.473998 Eh
Sum of electronic and thermal Free Energies -513.517347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1132 3.9867 -0.0005 5.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3302 -58.4472 -65.7464 -10.0351 0.0011 0.0006

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