GENERAL INFO

Title: 000227669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O2
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: -891.270797114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5748 -1.2303 0.1415 2.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9806 -123.9400 -130.1322 -7.1066 8.5476 1.4672

JOB |

Energies

Energy Value Units
SCF Done: -891.270815255 Eh
Zero-point correction 0.452888 Eh
Thermal correction to Energy 0.472661 Eh
Thermal correction to Enthalpy 0.473605 Eh
Thermal correction to Gibbs Free Energy 0.407387 Eh
Sum of electronic and zero-point Energies -890.817927 Eh
Sum of electronic and thermal Energies -890.798154 Eh
Sum of electronic and thermal Enthalpies -890.797210 Eh
Sum of electronic and thermal Free Energies -890.863428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5710 1.2362 0.1329 2.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0813 -123.9676 -130.1251 -7.2785 -8.5384 -1.5706

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