GENERAL INFO

Title: 000222757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H28O3
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: -1193.57069058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7857 -0.3026 -1.2091 1.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1641 -167.7090 -164.8888 -18.3223 0.3665 -4.7123

JOB |

Energies

Energy Value Units
SCF Done: -1193.57069888 Eh
Zero-point correction 0.468854 Eh
Thermal correction to Energy 0.493376 Eh
Thermal correction to Enthalpy 0.494320 Eh
Thermal correction to Gibbs Free Energy 0.413755 Eh
Sum of electronic and zero-point Energies -1193.101845 Eh
Sum of electronic and thermal Energies -1193.077323 Eh
Sum of electronic and thermal Enthalpies -1193.076379 Eh
Sum of electronic and thermal Free Energies -1193.156944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7830 -0.4270 -1.1721 1.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0538 -161.8806 -170.1027 -15.8232 10.2048 2.8154

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