GENERAL INFO

Title: 000147027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 2 O 1 P 1
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: -1031.64982598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2931 1.1830 0.9651 1.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5542 -104.2296 -113.9215 3.1587 0.2950 -2.9290

JOB |

Energies

Energy Value Units
SCF Done: -1031.64976883 Eh
Zero-point correction 0.294005 Eh
Thermal correction to Energy 0.311804 Eh
Thermal correction to Enthalpy 0.312748 Eh
Thermal correction to Gibbs Free Energy 0.246718 Eh
Sum of electronic and zero-point Energies -1031.355763 Eh
Sum of electronic and thermal Energies -1031.337965 Eh
Sum of electronic and thermal Enthalpies -1031.337021 Eh
Sum of electronic and thermal Free Energies -1031.403051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2365 1.1511 -1.0183 1.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3899 -104.1775 -114.0710 -2.9098 0.3055 2.4580

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