GENERAL INFO

Title: 000264877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H24O
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: -1040.82485584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.6188 -0.0032 3.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2704 -148.6912 -157.6124 -0.0019 -1.2065 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -1040.82485186 Eh
Zero-point correction 0.411379 Eh
Thermal correction to Energy 0.434773 Eh
Thermal correction to Enthalpy 0.435717 Eh
Thermal correction to Gibbs Free Energy 0.354837 Eh
Sum of electronic and zero-point Energies -1040.413473 Eh
Sum of electronic and thermal Energies -1040.390079 Eh
Sum of electronic and thermal Enthalpies -1040.389135 Eh
Sum of electronic and thermal Free Energies -1040.470015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 3.6188 -0.0009 3.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2840 -149.0033 -157.5993 0.0014 -1.4276 0.0036

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