GENERAL INFO

Title: 000230180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O3
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: -843.873854444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7010 -1.3469 -3.0645 3.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8178 -99.1798 -107.9942 -1.7360 1.5269 3.4356

JOB |

Energies

Energy Value Units
SCF Done: -843.873862496 Eh
Zero-point correction 0.279218 Eh
Thermal correction to Energy 0.296691 Eh
Thermal correction to Enthalpy 0.297635 Eh
Thermal correction to Gibbs Free Energy 0.229710 Eh
Sum of electronic and zero-point Energies -843.594645 Eh
Sum of electronic and thermal Energies -843.577171 Eh
Sum of electronic and thermal Enthalpies -843.576227 Eh
Sum of electronic and thermal Free Energies -843.644153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3030 2.4312 -2.3864 3.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4329 -98.0195 -108.6321 -2.4780 -2.2268 -0.1863

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