GENERAL INFO

Title: 000152267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -964.726900223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1191 -0.7576 0.8872 1.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1164 -122.7167 -140.3627 -0.9658 -3.2291 2.8933

JOB |

Energies

Energy Value Units
SCF Done: -964.726738222 Eh
Zero-point correction 0.405212 Eh
Thermal correction to Energy 0.432475 Eh
Thermal correction to Enthalpy 0.433419 Eh
Thermal correction to Gibbs Free Energy 0.342284 Eh
Sum of electronic and zero-point Energies -964.321526 Eh
Sum of electronic and thermal Energies -964.294263 Eh
Sum of electronic and thermal Enthalpies -964.293319 Eh
Sum of electronic and thermal Free Energies -964.384455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7678 1.1242 0.8726 1.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4005 -121.8086 -140.2532 -0.5349 2.7460 -3.6346

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