GENERAL INFO

Title: 000038099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 1 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: -1242.81880618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2456 0.4589 1.5898 4.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1075 -129.3842 -125.1756 -0.1716 4.7431 -0.1289

JOB |

Energies

Energy Value Units
SCF Done: -1242.81871626 Eh
Zero-point correction 0.320881 Eh
Thermal correction to Energy 0.342128 Eh
Thermal correction to Enthalpy 0.343072 Eh
Thermal correction to Gibbs Free Energy 0.268627 Eh
Sum of electronic and zero-point Energies -1242.497835 Eh
Sum of electronic and thermal Energies -1242.476588 Eh
Sum of electronic and thermal Enthalpies -1242.475644 Eh
Sum of electronic and thermal Free Energies -1242.550089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1697 -1.3180 -1.2812 4.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7400 -130.8627 -124.4754 2.9871 3.4066 -1.4902

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