GENERAL INFO

Title: 000007599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 3
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: -843.873177762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7007 0.2670 -1.5227 3.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6063 -107.5401 -112.7374 -13.7832 2.7938 -3.0881

JOB |

Energies

Energy Value Units
SCF Done: -843.873079929 Eh
Zero-point correction 0.278572 Eh
Thermal correction to Energy 0.296306 Eh
Thermal correction to Enthalpy 0.297250 Eh
Thermal correction to Gibbs Free Energy 0.225946 Eh
Sum of electronic and zero-point Energies -843.594508 Eh
Sum of electronic and thermal Energies -843.576774 Eh
Sum of electronic and thermal Enthalpies -843.575830 Eh
Sum of electronic and thermal Free Energies -843.647133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7166 0.5087 1.4320 3.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3093 -111.1432 -108.8423 10.4722 -9.1109 -3.7022

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