GENERAL INFO

Title: 000188456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1004.42196109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8981 -1.1448 -1.3342 1.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5723 -157.1246 -136.7893 6.5275 -0.7981 -6.5984

JOB |

Energies

Energy Value Units
SCF Done: -1004.42194528 Eh
Zero-point correction 0.456661 Eh
Thermal correction to Energy 0.480412 Eh
Thermal correction to Enthalpy 0.481356 Eh
Thermal correction to Gibbs Free Energy 0.406317 Eh
Sum of electronic and zero-point Energies -1003.965284 Eh
Sum of electronic and thermal Energies -1003.941533 Eh
Sum of electronic and thermal Enthalpies -1003.940589 Eh
Sum of electronic and thermal Free Energies -1004.015628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8799 1.0799 1.3994 1.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7445 -156.5618 -137.5396 -6.6684 0.5130 -7.7353

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