GENERAL INFO

Title: 000181280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106227
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: -514.806892873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8088 -2.7738 -0.0023 2.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5024 -53.6209 -68.1145 17.3252 0.0065 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -514.806895713 Eh
Zero-point correction 0.155727 Eh
Thermal correction to Energy 0.166008 Eh
Thermal correction to Enthalpy 0.166952 Eh
Thermal correction to Gibbs Free Energy 0.120156 Eh
Sum of electronic and zero-point Energies -514.651169 Eh
Sum of electronic and thermal Energies -514.640888 Eh
Sum of electronic and thermal Enthalpies -514.639944 Eh
Sum of electronic and thermal Free Energies -514.686740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6613 2.8126 0.0023 2.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6123 -55.6315 -68.1146 -18.0389 -0.0065 -0.0008

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