GENERAL INFO

Title: 000066413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -888.884801057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3978 -0.2839 1.5108 2.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8958 -121.4402 -130.4691 14.1400 5.4309 -2.2423

JOB |

Energies

Energy Value Units
SCF Done: -888.884799291 Eh
Zero-point correction 0.406764 Eh
Thermal correction to Energy 0.426073 Eh
Thermal correction to Enthalpy 0.427018 Eh
Thermal correction to Gibbs Free Energy 0.361223 Eh
Sum of electronic and zero-point Energies -888.478035 Eh
Sum of electronic and thermal Energies -888.458726 Eh
Sum of electronic and thermal Enthalpies -888.457782 Eh
Sum of electronic and thermal Free Energies -888.523576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4007 -0.2879 -1.5073 2.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2725 -121.4021 -130.4872 -14.1625 5.2705 2.2272

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