GENERAL INFO

Title: 000095940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62652
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: -515.967629258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2077 0.0011 0.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6146 -59.8141 -70.2472 0.0001 -0.0026 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -515.967629258 Eh
Zero-point correction 0.178357 Eh
Thermal correction to Energy 0.189596 Eh
Thermal correction to Enthalpy 0.190540 Eh
Thermal correction to Gibbs Free Energy 0.141971 Eh
Sum of electronic and zero-point Energies -515.789272 Eh
Sum of electronic and thermal Energies -515.778034 Eh
Sum of electronic and thermal Enthalpies -515.777090 Eh
Sum of electronic and thermal Free Energies -515.825658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2077 -0.0011 0.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6146 -59.8152 -70.2472 0.0000 0.0026 -0.0052

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