GENERAL INFO

Title: 000078438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -1220.83175724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1957 -1.5348 4.8582 5.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4518 -118.1427 -133.6442 -3.2706 -4.8652 -5.0375

JOB |

Energies

Energy Value Units
SCF Done: -1220.83178725 Eh
Zero-point correction 0.305483 Eh
Thermal correction to Energy 0.325182 Eh
Thermal correction to Enthalpy 0.326126 Eh
Thermal correction to Gibbs Free Energy 0.253603 Eh
Sum of electronic and zero-point Energies -1220.526304 Eh
Sum of electronic and thermal Energies -1220.506606 Eh
Sum of electronic and thermal Enthalpies -1220.505661 Eh
Sum of electronic and thermal Free Energies -1220.578184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8499 -2.8705 -4.1272 5.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1113 -121.8622 -135.6862 6.8235 -4.8948 1.7753

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