GENERAL INFO

Title: 000226655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO
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: -671.549732627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5678 0.0001 -0.0126 15.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8075 -79.2136 -99.4382 0.0079 -0.1082 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -671.549732533 Eh
Zero-point correction 0.252921 Eh
Thermal correction to Energy 0.267873 Eh
Thermal correction to Enthalpy 0.268817 Eh
Thermal correction to Gibbs Free Energy 0.210681 Eh
Sum of electronic and zero-point Energies -671.296811 Eh
Sum of electronic and thermal Energies -671.281859 Eh
Sum of electronic and thermal Enthalpies -671.280915 Eh
Sum of electronic and thermal Free Energies -671.339051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5678 0.0008 0.0211 15.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8447 -79.2136 -99.4383 -0.0080 0.0171 -0.0112

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