GENERAL INFO

Title: 000255830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O2
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: -887.656056181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3250 1.0160 -1.3732 1.7388

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5631 -121.8046 -125.5246 -2.4121 1.9138 4.4435

JOB |

Energies

Energy Value Units
SCF Done: -887.656041613 Eh
Zero-point correction 0.382802 Eh
Thermal correction to Energy 0.402105 Eh
Thermal correction to Enthalpy 0.403050 Eh
Thermal correction to Gibbs Free Energy 0.333552 Eh
Sum of electronic and zero-point Energies -887.273239 Eh
Sum of electronic and thermal Energies -887.253936 Eh
Sum of electronic and thermal Enthalpies -887.252992 Eh
Sum of electronic and thermal Free Energies -887.322490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4008 0.6756 1.5513 1.7388

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9874 -119.9467 -127.0998 2.2538 3.0159 -3.0941

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