GENERAL INFO

Title: 000103461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 1
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: -659.122121455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5624 1.4836 0.7103 1.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5301 -92.2011 -100.7712 8.5219 2.1114 2.6259

JOB |

Energies

Energy Value Units
SCF Done: -659.122137730 Eh
Zero-point correction 0.332229 Eh
Thermal correction to Energy 0.348503 Eh
Thermal correction to Enthalpy 0.349447 Eh
Thermal correction to Gibbs Free Energy 0.290032 Eh
Sum of electronic and zero-point Energies -658.789908 Eh
Sum of electronic and thermal Energies -658.773634 Eh
Sum of electronic and thermal Enthalpies -658.772690 Eh
Sum of electronic and thermal Free Energies -658.832106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4756 -1.6063 0.4641 1.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6618 -92.5348 -101.3998 9.0720 -0.7029 -0.9677

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