GENERAL INFO

Title: 000235577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O4
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: -878.623467022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1078 -0.3090 -0.5072 3.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0761 -99.0833 -106.4760 -13.0248 5.0240 6.9693

JOB |

Energies

Energy Value Units
SCF Done: -878.623469140 Eh
Zero-point correction 0.233594 Eh
Thermal correction to Energy 0.249855 Eh
Thermal correction to Enthalpy 0.250799 Eh
Thermal correction to Gibbs Free Energy 0.187262 Eh
Sum of electronic and zero-point Energies -878.389875 Eh
Sum of electronic and thermal Energies -878.373614 Eh
Sum of electronic and thermal Enthalpies -878.372670 Eh
Sum of electronic and thermal Free Energies -878.436207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1157 0.0876 0.5457 3.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7694 -100.2659 -109.7248 12.7401 6.5160 -6.2522

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