GENERAL INFO

Title: 000019090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1080.56525410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1796 -0.6074 -0.1450 4.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7546 -138.9250 -150.6370 -4.3576 -19.7262 -3.8311

JOB |

Energies

Energy Value Units
SCF Done: -1080.56526097 Eh
Zero-point correction 0.470262 Eh
Thermal correction to Energy 0.494659 Eh
Thermal correction to Enthalpy 0.495603 Eh
Thermal correction to Gibbs Free Energy 0.418727 Eh
Sum of electronic and zero-point Energies -1080.094999 Eh
Sum of electronic and thermal Energies -1080.070602 Eh
Sum of electronic and thermal Enthalpies -1080.069658 Eh
Sum of electronic and thermal Free Energies -1080.146534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1711 0.6644 0.1341 4.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3345 -138.9281 -150.5613 4.9998 19.6199 -3.9748

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