GENERAL INFO

Title: 000254976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO2
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: -746.763812528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2923 3.6743 0.1745 5.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6605 -92.1112 -102.4733 -8.9949 -0.0536 -0.4813

JOB |

Energies

Energy Value Units
SCF Done: -746.763814613 Eh
Zero-point correction 0.260333 Eh
Thermal correction to Energy 0.275092 Eh
Thermal correction to Enthalpy 0.276036 Eh
Thermal correction to Gibbs Free Energy 0.218552 Eh
Sum of electronic and zero-point Energies -746.503482 Eh
Sum of electronic and thermal Energies -746.488722 Eh
Sum of electronic and thermal Enthalpies -746.487778 Eh
Sum of electronic and thermal Free Energies -746.545262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3144 3.6519 0.0630 5.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8116 -92.0120 -102.4543 -8.9986 -0.1931 0.2095

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