GENERAL INFO

Title: 000075041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 O 1 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: -918.774941680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3789 2.0896 4.1592 4.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9306 -99.0010 -93.5193 -0.0104 -0.5618 -6.6195

JOB |

Energies

Energy Value Units
SCF Done: -918.775098394 Eh
Zero-point correction 0.220294 Eh
Thermal correction to Energy 0.234374 Eh
Thermal correction to Enthalpy 0.235318 Eh
Thermal correction to Gibbs Free Energy 0.177765 Eh
Sum of electronic and zero-point Energies -918.554804 Eh
Sum of electronic and thermal Energies -918.540725 Eh
Sum of electronic and thermal Enthalpies -918.539781 Eh
Sum of electronic and thermal Free Energies -918.597333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0560 -4.0728 2.2831 4.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9019 -102.6096 -89.3246 0.4415 -0.1722 -0.1555

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