GENERAL INFO

Title: 000243535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N2O2P
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: -1142.45606889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7520 2.2154 0.4521 2.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1053 -115.7128 -110.0420 -7.3166 -7.2375 -0.5525

JOB |

Energies

Energy Value Units
SCF Done: -1142.45602724 Eh
Zero-point correction 0.261522 Eh
Thermal correction to Energy 0.279476 Eh
Thermal correction to Enthalpy 0.280420 Eh
Thermal correction to Gibbs Free Energy 0.212747 Eh
Sum of electronic and zero-point Energies -1142.194506 Eh
Sum of electronic and thermal Energies -1142.176552 Eh
Sum of electronic and thermal Enthalpies -1142.175608 Eh
Sum of electronic and thermal Free Energies -1142.243280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6993 1.8625 1.3112 2.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8240 -112.6353 -112.3844 9.3084 -0.3781 -3.2950

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