GENERAL INFO

Title: 000184209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 4
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: -996.339396881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4239 0.5373 0.1937 0.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4365 -112.3720 -133.2336 5.5219 -4.3527 -10.4653

JOB |

Energies

Energy Value Units
SCF Done: -996.339423024 Eh
Zero-point correction 0.315987 Eh
Thermal correction to Energy 0.335748 Eh
Thermal correction to Enthalpy 0.336692 Eh
Thermal correction to Gibbs Free Energy 0.265531 Eh
Sum of electronic and zero-point Energies -996.023436 Eh
Sum of electronic and thermal Energies -996.003675 Eh
Sum of electronic and thermal Enthalpies -996.002731 Eh
Sum of electronic and thermal Free Energies -996.073892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3684 -0.5432 0.2736 0.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7197 -112.1156 -134.2869 7.3016 1.0360 9.1565

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