GENERAL INFO

Title: 000240338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O2
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: -928.127479908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4359 -0.0836 -1.2417 1.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2125 -125.9232 -136.4544 -17.4127 -4.3994 -2.8108

JOB |

Energies

Energy Value Units
SCF Done: -928.127493187 Eh
Zero-point correction 0.434276 Eh
Thermal correction to Energy 0.455032 Eh
Thermal correction to Enthalpy 0.455976 Eh
Thermal correction to Gibbs Free Energy 0.386542 Eh
Sum of electronic and zero-point Energies -927.693218 Eh
Sum of electronic and thermal Energies -927.672461 Eh
Sum of electronic and thermal Enthalpies -927.671517 Eh
Sum of electronic and thermal Free Energies -927.740952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4356 -0.1040 -1.2404 1.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7175 -126.4062 -136.3614 -17.4613 -4.0340 -2.9630

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