GENERAL INFO

Title: 000030953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -631.318290900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9588 3.3272 -0.2058 3.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8053 -70.5267 -84.5139 -1.5447 2.3432 0.4303

JOB |

Energies

Energy Value Units
SCF Done: -631.318292941 Eh
Zero-point correction 0.218414 Eh
Thermal correction to Energy 0.231752 Eh
Thermal correction to Enthalpy 0.232696 Eh
Thermal correction to Gibbs Free Energy 0.178226 Eh
Sum of electronic and zero-point Energies -631.099879 Eh
Sum of electronic and thermal Energies -631.086541 Eh
Sum of electronic and thermal Enthalpies -631.085597 Eh
Sum of electronic and thermal Free Energies -631.140067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9461 3.3349 -0.1258 3.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9851 -71.3445 -84.4633 -1.1822 2.2891 0.8036

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