GENERAL INFO

Title: 000099789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 O 3 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: -1034.60711877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0404 1.1459 -3.9634 4.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3063 -98.7477 -107.2278 0.6746 -7.9772 5.9145

JOB |

Energies

Energy Value Units
SCF Done: -1034.60713890 Eh
Zero-point correction 0.287300 Eh
Thermal correction to Energy 0.305643 Eh
Thermal correction to Enthalpy 0.306587 Eh
Thermal correction to Gibbs Free Energy 0.238234 Eh
Sum of electronic and zero-point Energies -1034.319839 Eh
Sum of electronic and thermal Energies -1034.301496 Eh
Sum of electronic and thermal Enthalpies -1034.300552 Eh
Sum of electronic and thermal Free Energies -1034.368904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1248 0.5056 -4.0924 4.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4223 -97.2458 -108.4010 -0.1572 -7.6300 2.8139

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