GENERAL INFO

Title: 000155775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 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: -1268.69920925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7422 1.0603 -1.2061 11.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9697 -170.4223 -165.1138 1.1330 12.4449 0.6966

JOB |

Energies

Energy Value Units
SCF Done: -1268.69911736 Eh
Zero-point correction 0.463584 Eh
Thermal correction to Energy 0.493179 Eh
Thermal correction to Enthalpy 0.494123 Eh
Thermal correction to Gibbs Free Energy 0.399836 Eh
Sum of electronic and zero-point Energies -1268.235533 Eh
Sum of electronic and thermal Energies -1268.205938 Eh
Sum of electronic and thermal Enthalpies -1268.204994 Eh
Sum of electronic and thermal Free Energies -1268.299282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7910 0.0490 -1.1982 11.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4666 -170.2731 -165.4058 -1.6310 12.4332 -1.3768

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