GENERAL INFO

Title: 000179784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -847.425989893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2000 1.7316 -0.1167 1.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9787 -111.3993 -112.6822 3.4799 -3.0388 -5.3822

JOB |

Energies

Energy Value Units
SCF Done: -847.425982878 Eh
Zero-point correction 0.342137 Eh
Thermal correction to Energy 0.362668 Eh
Thermal correction to Enthalpy 0.363612 Eh
Thermal correction to Gibbs Free Energy 0.293406 Eh
Sum of electronic and zero-point Energies -847.083846 Eh
Sum of electronic and thermal Energies -847.063315 Eh
Sum of electronic and thermal Enthalpies -847.062370 Eh
Sum of electronic and thermal Free Energies -847.132577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1753 -1.4872 -0.9000 1.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5744 -106.9792 -117.2353 -3.8996 -0.6073 -0.8346

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