GENERAL INFO

Title: 000156959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 1
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: -556.128846986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9199 0.1158 -1.5161 3.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8843 -76.6710 -74.5985 -8.1443 0.5300 -4.1022

JOB |

Energies

Energy Value Units
SCF Done: -556.128854371 Eh
Zero-point correction 0.212239 Eh
Thermal correction to Energy 0.224593 Eh
Thermal correction to Enthalpy 0.225537 Eh
Thermal correction to Gibbs Free Energy 0.172871 Eh
Sum of electronic and zero-point Energies -555.916615 Eh
Sum of electronic and thermal Energies -555.904261 Eh
Sum of electronic and thermal Enthalpies -555.903317 Eh
Sum of electronic and thermal Free Energies -555.955983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9234 0.0572 -1.5126 3.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2753 -77.1658 -74.2149 -8.1171 1.1067 -3.9703

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