GENERAL INFO

Title: 000092302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 O 4 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: -1183.48275705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4607 0.5684 0.8834 1.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3445 -112.5717 -114.0592 2.9011 -5.2965 -1.8686

JOB |

Energies

Energy Value Units
SCF Done: -1183.48286320 Eh
Zero-point correction 0.257677 Eh
Thermal correction to Energy 0.277143 Eh
Thermal correction to Enthalpy 0.278087 Eh
Thermal correction to Gibbs Free Energy 0.207154 Eh
Sum of electronic and zero-point Energies -1183.225186 Eh
Sum of electronic and thermal Energies -1183.205720 Eh
Sum of electronic and thermal Enthalpies -1183.204776 Eh
Sum of electronic and thermal Free Energies -1183.275709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6554 0.9015 -0.2697 1.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8436 -116.1996 -111.6837 -1.9225 -4.3132 -0.0400

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