GENERAL INFO

Title: 000296996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12NO2P
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: -857.738395693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0031 -2.1089 2.8847 4.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7886 -83.7222 -80.6245 2.4863 -6.3418 0.2711

JOB |

Energies

Energy Value Units
SCF Done: -857.738390473 Eh
Zero-point correction 0.189260 Eh
Thermal correction to Energy 0.202683 Eh
Thermal correction to Enthalpy 0.203628 Eh
Thermal correction to Gibbs Free Energy 0.148283 Eh
Sum of electronic and zero-point Energies -857.549130 Eh
Sum of electronic and thermal Energies -857.535707 Eh
Sum of electronic and thermal Enthalpies -857.534763 Eh
Sum of electronic and thermal Free Energies -857.590108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9463 -1.7249 -3.1650 4.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7731 -83.3050 -80.8966 0.0305 -5.9618 -0.8345

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