GENERAL INFO

Title: 000083783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55195
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: -514.805059789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3951 0.0005 -1.2250 2.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5535 -55.6686 -74.6797 -0.0092 -7.5935 -0.0335

JOB |

Energies

Energy Value Units
SCF Done: -514.805059816 Eh
Zero-point correction 0.154617 Eh
Thermal correction to Energy 0.164729 Eh
Thermal correction to Enthalpy 0.165674 Eh
Thermal correction to Gibbs Free Energy 0.118519 Eh
Sum of electronic and zero-point Energies -514.650443 Eh
Sum of electronic and thermal Energies -514.640330 Eh
Sum of electronic and thermal Enthalpies -514.639386 Eh
Sum of electronic and thermal Free Energies -514.686541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3947 -0.0022 -1.2259 2.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2739 -55.6685 -74.5734 0.0046 7.4014 0.0037

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