GENERAL INFO

Title: 000083664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1113.84148892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1682 0.0908 4.3377 4.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1725 -113.8685 -127.9842 -2.0481 1.2172 -1.0050

JOB |

Energies

Energy Value Units
SCF Done: -1113.84128975 Eh
Zero-point correction 0.340768 Eh
Thermal correction to Energy 0.359505 Eh
Thermal correction to Enthalpy 0.360449 Eh
Thermal correction to Gibbs Free Energy 0.291251 Eh
Sum of electronic and zero-point Energies -1113.500521 Eh
Sum of electronic and thermal Energies -1113.481785 Eh
Sum of electronic and thermal Enthalpies -1113.480840 Eh
Sum of electronic and thermal Free Energies -1113.550038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2617 -0.1006 -4.3332 4.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6995 -113.2505 -127.7949 -0.2576 0.5945 0.4454

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