GENERAL INFO

Title: 000122834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -774.414045196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5127 -0.7351 1.3201 1.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1202 -113.5494 -108.7327 -2.3551 6.0301 -8.5374

JOB |

Energies

Energy Value Units
SCF Done: -774.414000870 Eh
Zero-point correction 0.365394 Eh
Thermal correction to Energy 0.386739 Eh
Thermal correction to Enthalpy 0.387683 Eh
Thermal correction to Gibbs Free Energy 0.312439 Eh
Sum of electronic and zero-point Energies -774.048607 Eh
Sum of electronic and thermal Energies -774.027262 Eh
Sum of electronic and thermal Enthalpies -774.026318 Eh
Sum of electronic and thermal Free Energies -774.101562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4844 -0.7302 1.3334 1.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9649 -113.5786 -109.1160 -2.6252 6.4081 -8.4500

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