GENERAL INFO

Title: 000248649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O3
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: -965.202496618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4635 2.7645 -0.4739 5.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2757 -129.8588 -132.1335 19.9847 6.8951 2.0006

JOB |

Energies

Energy Value Units
SCF Done: -965.202508758 Eh
Zero-point correction 0.433811 Eh
Thermal correction to Energy 0.454451 Eh
Thermal correction to Enthalpy 0.455395 Eh
Thermal correction to Gibbs Free Energy 0.386883 Eh
Sum of electronic and zero-point Energies -964.768697 Eh
Sum of electronic and thermal Energies -964.748057 Eh
Sum of electronic and thermal Enthalpies -964.747113 Eh
Sum of electronic and thermal Free Energies -964.815626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3793 2.8966 0.4668 5.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2529 -128.5794 -132.1537 -18.5178 7.1732 -2.1846

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