GENERAL INFO

Title: 000161953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1002.03955372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1121 2.7168 1.8193 6.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5390 -142.1112 -138.9102 16.8305 6.3882 7.2928

JOB |

Energies

Energy Value Units
SCF Done: -1002.03954086 Eh
Zero-point correction 0.414426 Eh
Thermal correction to Energy 0.435710 Eh
Thermal correction to Enthalpy 0.436654 Eh
Thermal correction to Gibbs Free Energy 0.366729 Eh
Sum of electronic and zero-point Energies -1001.625114 Eh
Sum of electronic and thermal Energies -1001.603831 Eh
Sum of electronic and thermal Enthalpies -1001.602886 Eh
Sum of electronic and thermal Free Energies -1001.672812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1108 2.7525 1.7692 6.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1000 -141.8670 -139.3058 17.3508 6.4770 7.2471

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