GENERAL INFO

Title: 000160531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 2
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: -888.865911044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0353 -1.0607 -2.4358 2.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3437 -122.5951 -127.3320 14.9769 -2.1083 -2.2238

JOB |

Energies

Energy Value Units
SCF Done: -888.865918293 Eh
Zero-point correction 0.406035 Eh
Thermal correction to Energy 0.425292 Eh
Thermal correction to Enthalpy 0.426236 Eh
Thermal correction to Gibbs Free Energy 0.359970 Eh
Sum of electronic and zero-point Energies -888.459883 Eh
Sum of electronic and thermal Energies -888.440626 Eh
Sum of electronic and thermal Enthalpies -888.439682 Eh
Sum of electronic and thermal Free Energies -888.505949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0436 0.9720 2.4688 2.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1007 -122.6731 -127.6001 -15.5015 1.7134 -1.9998

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