GENERAL INFO

Title: 000277608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO
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: -556.128002885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2164 0.1169 0.0475 0.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9995 -66.2325 -81.6845 -2.5283 2.5612 0.8921

JOB |

Energies

Energy Value Units
SCF Done: -556.127997340 Eh
Zero-point correction 0.211762 Eh
Thermal correction to Energy 0.224555 Eh
Thermal correction to Enthalpy 0.225499 Eh
Thermal correction to Gibbs Free Energy 0.170905 Eh
Sum of electronic and zero-point Energies -555.916235 Eh
Sum of electronic and thermal Energies -555.903443 Eh
Sum of electronic and thermal Enthalpies -555.902499 Eh
Sum of electronic and thermal Free Energies -555.957093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2171 -0.1129 0.0532 0.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8668 -66.3717 -81.6269 -2.6887 -2.3873 -1.5180

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