GENERAL INFO

Title: 000263954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO
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: -555.050461434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0944 -3.1021 0.0000 3.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2036 -64.4932 -80.1144 -9.1207 0.0006 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -555.050427668 Eh
Zero-point correction 0.192824 Eh
Thermal correction to Energy 0.203908 Eh
Thermal correction to Enthalpy 0.204852 Eh
Thermal correction to Gibbs Free Energy 0.156491 Eh
Sum of electronic and zero-point Energies -554.857603 Eh
Sum of electronic and thermal Energies -554.846520 Eh
Sum of electronic and thermal Enthalpies -554.845576 Eh
Sum of electronic and thermal Free Energies -554.893936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7753 -2.5119 0.0000 3.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8448 -60.7872 -80.1128 5.7919 0.0014 -0.0014

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