GENERAL INFO

Title: 000185330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111157
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: -847.440827831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9813 -0.0129 0.4412 1.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6267 -101.2054 -116.8311 -0.5922 -1.5771 -4.3107

JOB |

Energies

Energy Value Units
SCF Done: -847.440818141 Eh
Zero-point correction 0.342679 Eh
Thermal correction to Energy 0.362998 Eh
Thermal correction to Enthalpy 0.363943 Eh
Thermal correction to Gibbs Free Energy 0.294379 Eh
Sum of electronic and zero-point Energies -847.098139 Eh
Sum of electronic and thermal Energies -847.077820 Eh
Sum of electronic and thermal Enthalpies -847.076876 Eh
Sum of electronic and thermal Free Energies -847.146440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0080 0.0924 0.3640 1.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7814 -100.1684 -117.4994 -0.1974 2.3498 -1.0244

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