GENERAL INFO

Title: 000228570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N2OP
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: -913.877289335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6762 -0.0553 1.2557 1.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7189 -83.5959 -95.1438 1.2913 3.5118 -0.1311

JOB |

Energies

Energy Value Units
SCF Done: -913.877283787 Eh
Zero-point correction 0.211537 Eh
Thermal correction to Energy 0.225744 Eh
Thermal correction to Enthalpy 0.226688 Eh
Thermal correction to Gibbs Free Energy 0.168404 Eh
Sum of electronic and zero-point Energies -913.665747 Eh
Sum of electronic and thermal Energies -913.651540 Eh
Sum of electronic and thermal Enthalpies -913.650595 Eh
Sum of electronic and thermal Free Energies -913.708880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6907 0.0213 -1.2480 1.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4319 -83.7439 -94.9856 0.0655 -3.4918 -0.1260

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