GENERAL INFO

Title: 000005882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -773.299002525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9404 2.4132 0.5631 3.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9740 -109.6461 -113.9914 -10.7337 -2.1819 -0.0691

JOB |

Energies

Energy Value Units
SCF Done: -773.299002818 Eh
Zero-point correction 0.353254 Eh
Thermal correction to Energy 0.369412 Eh
Thermal correction to Enthalpy 0.370356 Eh
Thermal correction to Gibbs Free Energy 0.310459 Eh
Sum of electronic and zero-point Energies -772.945749 Eh
Sum of electronic and thermal Energies -772.929591 Eh
Sum of electronic and thermal Enthalpies -772.928647 Eh
Sum of electronic and thermal Free Energies -772.988544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9454 2.4128 0.5468 3.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6494 -109.6507 -114.0069 -10.4948 -2.0869 -0.1401

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