GENERAL INFO

Title: 000075330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 O 3
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: -966.430042285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6351 0.4931 -0.2703 3.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5688 -138.4978 -137.0875 11.5041 -7.2503 1.2278

JOB |

Energies

Energy Value Units
SCF Done: -966.430166156 Eh
Zero-point correction 0.450833 Eh
Thermal correction to Energy 0.476197 Eh
Thermal correction to Enthalpy 0.477141 Eh
Thermal correction to Gibbs Free Energy 0.390717 Eh
Sum of electronic and zero-point Energies -965.979333 Eh
Sum of electronic and thermal Energies -965.953969 Eh
Sum of electronic and thermal Enthalpies -965.953025 Eh
Sum of electronic and thermal Free Energies -966.039449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6334 -0.5696 0.0512 3.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8381 -139.2656 -136.3652 13.8102 0.3635 0.1453

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