GENERAL INFO

Title: 000286636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O4
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: -880.943792094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2142 -4.0255 3.6581 5.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2554 -127.8211 -108.3546 7.0895 7.1228 6.9368

JOB |

Energies

Energy Value Units
SCF Done: -880.943726737 Eh
Zero-point correction 0.275909 Eh
Thermal correction to Energy 0.293513 Eh
Thermal correction to Enthalpy 0.294457 Eh
Thermal correction to Gibbs Free Energy 0.230419 Eh
Sum of electronic and zero-point Energies -880.667818 Eh
Sum of electronic and thermal Energies -880.650214 Eh
Sum of electronic and thermal Enthalpies -880.649270 Eh
Sum of electronic and thermal Free Energies -880.713307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5359 -3.6030 -3.8829 5.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5837 -128.7803 -109.4531 -4.6559 7.5027 -7.0086

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