GENERAL INFO

Title: 000194010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 5 O 8 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: -1991.24476666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2656 -5.9813 -3.0409 7.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2474 -192.4434 -220.6271 3.3050 -12.8067 -8.7139

JOB |

Energies

Energy Value Units
SCF Done: -1991.24465480 Eh
Zero-point correction 0.436855 Eh
Thermal correction to Energy 0.469221 Eh
Thermal correction to Enthalpy 0.470165 Eh
Thermal correction to Gibbs Free Energy 0.368984 Eh
Sum of electronic and zero-point Energies -1990.807800 Eh
Sum of electronic and thermal Energies -1990.775434 Eh
Sum of electronic and thermal Enthalpies -1990.774490 Eh
Sum of electronic and thermal Free Energies -1990.875670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0599 5.0598 -3.4686 7.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3368 -188.2201 -221.1561 1.0525 12.2525 8.6028

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