GENERAL INFO

Title: 000108738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 O 2 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: -1110.49565390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7847 -1.8430 -0.5640 2.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8236 -111.8524 -117.0822 4.0939 -4.6181 -4.7543

JOB |

Energies

Energy Value Units
SCF Done: -1110.49558640 Eh
Zero-point correction 0.286025 Eh
Thermal correction to Energy 0.304802 Eh
Thermal correction to Enthalpy 0.305746 Eh
Thermal correction to Gibbs Free Energy 0.235263 Eh
Sum of electronic and zero-point Energies -1110.209561 Eh
Sum of electronic and thermal Energies -1110.190784 Eh
Sum of electronic and thermal Enthalpies -1110.189840 Eh
Sum of electronic and thermal Free Energies -1110.260324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4974 -1.8711 0.7629 2.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6123 -112.1074 -118.9680 -2.9298 -3.6551 3.1047

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