GENERAL INFO

Title: 000231899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O4
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: -879.764731994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0515 1.7075 3.2783 3.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0947 -102.3728 -104.3370 -1.6909 -2.6257 -1.1010

JOB |

Energies

Energy Value Units
SCF Done: -879.764719086 Eh
Zero-point correction 0.253889 Eh
Thermal correction to Energy 0.271179 Eh
Thermal correction to Enthalpy 0.272123 Eh
Thermal correction to Gibbs Free Energy 0.206723 Eh
Sum of electronic and zero-point Energies -879.510830 Eh
Sum of electronic and thermal Energies -879.493540 Eh
Sum of electronic and thermal Enthalpies -879.492596 Eh
Sum of electronic and thermal Free Energies -879.557996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2069 -2.3298 2.8625 3.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6826 -103.0736 -104.0133 -2.0086 1.9782 1.5860

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