GENERAL INFO

Title: 000044389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 2 O 4 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: -1522.42720179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7175 1.8609 -0.8567 2.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5682 -149.8320 -152.9024 -12.4073 -1.5801 20.0649

JOB |

Energies

Energy Value Units
SCF Done: -1522.42723140 Eh
Zero-point correction 0.328573 Eh
Thermal correction to Energy 0.351885 Eh
Thermal correction to Enthalpy 0.352830 Eh
Thermal correction to Gibbs Free Energy 0.276299 Eh
Sum of electronic and zero-point Energies -1522.098658 Eh
Sum of electronic and thermal Energies -1522.075346 Eh
Sum of electronic and thermal Enthalpies -1522.074402 Eh
Sum of electronic and thermal Free Energies -1522.150933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8161 -0.9993 1.6906 2.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7477 -132.7411 -171.2881 10.7250 -4.3803 6.3191

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