GENERAL INFO

Title: 000290141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15P
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: -844.814673748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8551 0.7302 -1.1254 1.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1178 -83.9946 -95.9321 -1.0179 4.9868 0.7626

JOB |

Energies

Energy Value Units
SCF Done: -844.814670997 Eh
Zero-point correction 0.237104 Eh
Thermal correction to Energy 0.251254 Eh
Thermal correction to Enthalpy 0.252198 Eh
Thermal correction to Gibbs Free Energy 0.194733 Eh
Sum of electronic and zero-point Energies -844.577567 Eh
Sum of electronic and thermal Energies -844.563417 Eh
Sum of electronic and thermal Enthalpies -844.562473 Eh
Sum of electronic and thermal Free Energies -844.619938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8583 0.7539 1.1071 1.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3440 -83.8746 -95.9982 1.0469 4.6240 -0.7737

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