GENERAL INFO

Title: 000254189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O2
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: -926.926051674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5074 -0.2426 -1.4614 1.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4072 -127.0916 -133.2968 17.5945 4.5482 -5.6924

JOB |

Energies

Energy Value Units
SCF Done: -926.926048728 Eh
Zero-point correction 0.413085 Eh
Thermal correction to Energy 0.433090 Eh
Thermal correction to Enthalpy 0.434034 Eh
Thermal correction to Gibbs Free Energy 0.366451 Eh
Sum of electronic and zero-point Energies -926.512964 Eh
Sum of electronic and thermal Energies -926.492959 Eh
Sum of electronic and thermal Enthalpies -926.492014 Eh
Sum of electronic and thermal Free Energies -926.559598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5238 0.2674 1.4513 1.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3109 -127.3633 -132.9937 -17.6902 -4.1893 -5.5380

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