GENERAL INFO

Title: 000019274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 O 2
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: -891.250970126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4182 -2.9477 -0.7415 3.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4038 -132.6501 -127.7451 -0.6424 -9.5293 2.6012

JOB |

Energies

Energy Value Units
SCF Done: -891.251011559 Eh
Zero-point correction 0.452024 Eh
Thermal correction to Energy 0.472284 Eh
Thermal correction to Enthalpy 0.473228 Eh
Thermal correction to Gibbs Free Energy 0.405461 Eh
Sum of electronic and zero-point Energies -890.798987 Eh
Sum of electronic and thermal Energies -890.778728 Eh
Sum of electronic and thermal Enthalpies -890.777784 Eh
Sum of electronic and thermal Free Energies -890.845551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3912 -2.9288 -0.8573 3.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3473 -133.0054 -127.6333 -0.3293 -9.5728 2.3188

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