GENERAL INFO

Title: 000158791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -1107.13368198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3729 3.0978 4.0755 5.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6594 -117.0881 -112.7250 -0.1201 1.8001 -5.2253

JOB |

Energies

Energy Value Units
SCF Done: -1107.13367862 Eh
Zero-point correction 0.235502 Eh
Thermal correction to Energy 0.251346 Eh
Thermal correction to Enthalpy 0.252291 Eh
Thermal correction to Gibbs Free Energy 0.191485 Eh
Sum of electronic and zero-point Energies -1106.898176 Eh
Sum of electronic and thermal Energies -1106.882332 Eh
Sum of electronic and thermal Enthalpies -1106.881388 Eh
Sum of electronic and thermal Free Energies -1106.942193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4044 1.8707 -4.7621 5.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5966 -109.6119 -120.2300 0.2462 -1.2831 0.8111

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