GENERAL INFO

Title: 000289719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O2
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: -735.402069574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2402 -0.1476 -0.5354 0.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7171 -100.0813 -107.7901 -0.3795 -3.1075 1.7921

JOB |

Energies

Energy Value Units
SCF Done: -735.402018751 Eh
Zero-point correction 0.359275 Eh
Thermal correction to Energy 0.376343 Eh
Thermal correction to Enthalpy 0.377287 Eh
Thermal correction to Gibbs Free Energy 0.314922 Eh
Sum of electronic and zero-point Energies -735.042744 Eh
Sum of electronic and thermal Energies -735.025676 Eh
Sum of electronic and thermal Enthalpies -735.024732 Eh
Sum of electronic and thermal Free Energies -735.087096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2390 0.2309 0.5056 0.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7363 -99.7478 -108.1127 0.6488 3.2062 0.5553

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