GENERAL INFO

Title: 000070966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46628
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: -515.956398788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0224 0.2263 0.3650 0.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8851 -46.8817 -66.4742 -1.8209 -0.9899 0.8028

JOB |

Energies

Energy Value Units
SCF Done: -515.956397583 Eh
Zero-point correction 0.177659 Eh
Thermal correction to Energy 0.189071 Eh
Thermal correction to Enthalpy 0.190015 Eh
Thermal correction to Gibbs Free Energy 0.140130 Eh
Sum of electronic and zero-point Energies -515.778738 Eh
Sum of electronic and thermal Energies -515.767327 Eh
Sum of electronic and thermal Enthalpies -515.766382 Eh
Sum of electronic and thermal Free Energies -515.816268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0152 -0.2200 0.3690 0.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7812 -46.9761 -66.4665 -2.4656 1.1313 -1.1317

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