GENERAL INFO

Title: 000158159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 2
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: -849.599637804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0218 1.0184 -0.8761 1.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4260 -117.6446 -118.3072 -3.0397 0.1432 2.0607

JOB |

Energies

Energy Value Units
SCF Done: -849.599655357 Eh
Zero-point correction 0.370510 Eh
Thermal correction to Energy 0.392944 Eh
Thermal correction to Enthalpy 0.393888 Eh
Thermal correction to Gibbs Free Energy 0.315364 Eh
Sum of electronic and zero-point Energies -849.229146 Eh
Sum of electronic and thermal Energies -849.206712 Eh
Sum of electronic and thermal Enthalpies -849.205767 Eh
Sum of electronic and thermal Free Energies -849.284291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 0.7829 -1.0915 1.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6115 -116.6837 -119.3877 -3.4948 1.1077 1.8054

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