GENERAL INFO

Title: 000284623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26O
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: -1042.02398618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6254 0.6183 1.2395 2.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4624 -149.3060 -149.9812 -5.0054 -6.0628 -1.8167

JOB |

Energies

Energy Value Units
SCF Done: -1042.02404401 Eh
Zero-point correction 0.435922 Eh
Thermal correction to Energy 0.457880 Eh
Thermal correction to Enthalpy 0.458824 Eh
Thermal correction to Gibbs Free Energy 0.386723 Eh
Sum of electronic and zero-point Energies -1041.588122 Eh
Sum of electronic and thermal Energies -1041.566164 Eh
Sum of electronic and thermal Enthalpies -1041.565220 Eh
Sum of electronic and thermal Free Energies -1041.637321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5687 -0.6831 -1.2784 2.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0190 -149.7433 -150.2858 4.9919 5.7670 -2.2375

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