GENERAL INFO

Title: 000258028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO
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: -632.322967179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7256 0.5214 -1.4964 4.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6087 -75.8668 -88.2092 5.8139 -7.0018 -4.4321

JOB |

Energies

Energy Value Units
SCF Done: -632.323012163 Eh
Zero-point correction 0.225809 Eh
Thermal correction to Energy 0.239218 Eh
Thermal correction to Enthalpy 0.240163 Eh
Thermal correction to Gibbs Free Energy 0.184641 Eh
Sum of electronic and zero-point Energies -632.097203 Eh
Sum of electronic and thermal Energies -632.083794 Eh
Sum of electronic and thermal Enthalpies -632.082850 Eh
Sum of electronic and thermal Free Energies -632.138371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7911 0.2915 1.3908 4.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1023 -76.5886 -88.5657 -5.3863 -6.6130 3.9023

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