GENERAL INFO

Title: 000016054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 1
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: -438.457144472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4628 0.1382 0.0004 2.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1561 -44.6910 -63.8510 8.7705 -0.0015 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -438.457154882 Eh
Zero-point correction 0.131071 Eh
Thermal correction to Energy 0.138693 Eh
Thermal correction to Enthalpy 0.139637 Eh
Thermal correction to Gibbs Free Energy 0.099194 Eh
Sum of electronic and zero-point Energies -438.326084 Eh
Sum of electronic and thermal Energies -438.318462 Eh
Sum of electronic and thermal Enthalpies -438.317517 Eh
Sum of electronic and thermal Free Energies -438.357961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4665 0.0425 0.0004 2.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2957 -45.3821 -63.8513 9.0501 -0.0013 -0.0007

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