GENERAL INFO

Title: 000066301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -515.966635230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0533 -1.0722 0.0008 2.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9587 -53.1780 -70.3283 7.1423 -0.0008 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -515.966633820 Eh
Zero-point correction 0.177889 Eh
Thermal correction to Energy 0.189264 Eh
Thermal correction to Enthalpy 0.190208 Eh
Thermal correction to Gibbs Free Energy 0.141388 Eh
Sum of electronic and zero-point Energies -515.788744 Eh
Sum of electronic and thermal Energies -515.777370 Eh
Sum of electronic and thermal Enthalpies -515.776426 Eh
Sum of electronic and thermal Free Energies -515.825246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0648 1.0499 -0.0008 2.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9373 -53.2691 -70.3282 -7.1453 0.0010 -0.0065

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