GENERAL INFO

Title: 000188352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117875
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: -631.332150855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5215 1.3979 1.5690 2.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7031 -89.3452 -79.6673 1.9316 1.8346 -1.6371

JOB |

Energies

Energy Value Units
SCF Done: -631.332169904 Eh
Zero-point correction 0.216276 Eh
Thermal correction to Energy 0.230172 Eh
Thermal correction to Enthalpy 0.231116 Eh
Thermal correction to Gibbs Free Energy 0.172073 Eh
Sum of electronic and zero-point Energies -631.115894 Eh
Sum of electronic and thermal Energies -631.101998 Eh
Sum of electronic and thermal Enthalpies -631.101054 Eh
Sum of electronic and thermal Free Energies -631.160097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4549 0.2235 2.1363 2.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6020 -82.8265 -84.7587 4.3485 -2.7497 4.3951

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