GENERAL INFO

Title: 000156999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95263
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: -1002.07540105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8503 -0.7139 -0.1428 1.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8675 -124.2325 -140.4607 -3.9591 1.9434 -4.9725

JOB |

Energies

Energy Value Units
SCF Done: -1002.07535522 Eh
Zero-point correction 0.413692 Eh
Thermal correction to Energy 0.436765 Eh
Thermal correction to Enthalpy 0.437709 Eh
Thermal correction to Gibbs Free Energy 0.361181 Eh
Sum of electronic and zero-point Energies -1001.661664 Eh
Sum of electronic and thermal Energies -1001.638590 Eh
Sum of electronic and thermal Enthalpies -1001.637646 Eh
Sum of electronic and thermal Free Energies -1001.714174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8658 0.6969 0.1312 1.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4102 -124.8374 -140.1324 4.4181 -2.1911 -5.4451

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