GENERAL INFO

Title: 000264425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20O
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: -1038.49859253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2238 -1.3800 1.5273 3.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0631 -151.6708 -140.9859 4.5087 -0.2169 -3.9051

JOB |

Energies

Energy Value Units
SCF Done: -1038.49853257 Eh
Zero-point correction 0.368862 Eh
Thermal correction to Energy 0.390109 Eh
Thermal correction to Enthalpy 0.391053 Eh
Thermal correction to Gibbs Free Energy 0.317147 Eh
Sum of electronic and zero-point Energies -1038.129671 Eh
Sum of electronic and thermal Energies -1038.108424 Eh
Sum of electronic and thermal Enthalpies -1038.107479 Eh
Sum of electronic and thermal Free Energies -1038.181385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0079 2.2666 0.1096 3.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3578 -141.9909 -151.0911 -1.2309 -1.7351 -4.8147

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