GENERAL INFO

Title: 000000681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2400
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: -515.979660032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8071 -2.7944 -0.8352 3.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1973 -60.6523 -70.7213 7.1571 -10.5764 -1.8047

JOB |

Energies

Energy Value Units
SCF Done: -515.979665667 Eh
Zero-point correction 0.177940 Eh
Thermal correction to Energy 0.189309 Eh
Thermal correction to Enthalpy 0.190254 Eh
Thermal correction to Gibbs Free Energy 0.140053 Eh
Sum of electronic and zero-point Energies -515.801726 Eh
Sum of electronic and thermal Energies -515.790356 Eh
Sum of electronic and thermal Enthalpies -515.789412 Eh
Sum of electronic and thermal Free Energies -515.839613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7973 -2.7954 0.8416 3.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6460 -60.6519 -71.1230 -7.3103 -10.2505 1.6463

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