GENERAL INFO

Title: 000069771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24
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: -737.413150522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0442 -0.2587 0.0792 0.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5777 -112.1521 -112.4465 0.3490 3.4338 0.0537

JOB |

Energies

Energy Value Units
SCF Done: -737.413094319 Eh
Zero-point correction 0.369324 Eh
Thermal correction to Energy 0.389090 Eh
Thermal correction to Enthalpy 0.390034 Eh
Thermal correction to Gibbs Free Energy 0.321212 Eh
Sum of electronic and zero-point Energies -737.043770 Eh
Sum of electronic and thermal Energies -737.024004 Eh
Sum of electronic and thermal Enthalpies -737.023060 Eh
Sum of electronic and thermal Free Energies -737.091882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0461 -0.0644 0.2626 0.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7752 -112.2454 -112.1527 3.5487 0.1709 0.0707

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