GENERAL INFO

Title: 000125444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 4
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: -1077.17817012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5709 -1.0684 -0.9886 1.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9502 -141.1942 -149.1789 9.1026 14.5977 -0.4916

JOB |

Energies

Energy Value Units
SCF Done: -1077.17812054 Eh
Zero-point correction 0.418503 Eh
Thermal correction to Energy 0.441117 Eh
Thermal correction to Enthalpy 0.442061 Eh
Thermal correction to Gibbs Free Energy 0.367247 Eh
Sum of electronic and zero-point Energies -1076.759618 Eh
Sum of electronic and thermal Energies -1076.737003 Eh
Sum of electronic and thermal Enthalpies -1076.736059 Eh
Sum of electronic and thermal Free Energies -1076.810874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5886 1.0570 -0.9904 1.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3270 -140.9740 -149.0406 8.5847 -14.4992 0.2383

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