GENERAL INFO

Title: 000264085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17OP
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: -883.126204464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6546 -0.0728 -0.0127 1.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5160 -93.2125 -93.2424 6.3126 0.1795 0.0101

JOB |

Energies

Energy Value Units
SCF Done: -883.126225679 Eh
Zero-point correction 0.259384 Eh
Thermal correction to Energy 0.273591 Eh
Thermal correction to Enthalpy 0.274536 Eh
Thermal correction to Gibbs Free Energy 0.218851 Eh
Sum of electronic and zero-point Energies -882.866842 Eh
Sum of electronic and thermal Energies -882.852634 Eh
Sum of electronic and thermal Enthalpies -882.851690 Eh
Sum of electronic and thermal Free Energies -882.907375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6520 0.1139 -0.0005 1.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1788 -92.8870 -93.2448 6.5397 -0.0592 0.0340

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