GENERAL INFO

Title: 000140077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 2 O 2 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: -951.079909429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4307 4.4248 0.4520 5.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8865 -95.9618 -85.2364 5.7809 -5.7375 1.5879

JOB |

Energies

Energy Value Units
SCF Done: -951.079880394 Eh
Zero-point correction 0.214172 Eh
Thermal correction to Energy 0.227878 Eh
Thermal correction to Enthalpy 0.228822 Eh
Thermal correction to Gibbs Free Energy 0.172608 Eh
Sum of electronic and zero-point Energies -950.865708 Eh
Sum of electronic and thermal Energies -950.852002 Eh
Sum of electronic and thermal Enthalpies -950.851058 Eh
Sum of electronic and thermal Free Energies -950.907273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4060 -4.3342 1.0560 5.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1604 -95.6720 -84.8833 5.8143 5.1163 -0.0820

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