GENERAL INFO

Title: 000254660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO2
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: -788.300883782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3451 2.7759 1.5235 3.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4314 -108.6717 -109.8821 -11.1882 -3.3816 -1.9776

JOB |

Energies

Energy Value Units
SCF Done: -788.300865280 Eh
Zero-point correction 0.322876 Eh
Thermal correction to Energy 0.344494 Eh
Thermal correction to Enthalpy 0.345438 Eh
Thermal correction to Gibbs Free Energy 0.269805 Eh
Sum of electronic and zero-point Energies -787.977989 Eh
Sum of electronic and thermal Energies -787.956372 Eh
Sum of electronic and thermal Enthalpies -787.955427 Eh
Sum of electronic and thermal Free Energies -788.031061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4029 3.0505 0.7494 3.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8257 -108.7007 -108.4910 -11.5139 0.4928 -2.1768

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