GENERAL INFO

Title: 000101203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 O 5
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: -1343.84150326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0739 -2.2486 -0.7225 4.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6707 -164.6999 -190.8582 -15.3588 20.2497 0.6998

JOB |

Energies

Energy Value Units
SCF Done: -1343.84148456 Eh
Zero-point correction 0.467647 Eh
Thermal correction to Energy 0.497953 Eh
Thermal correction to Enthalpy 0.498897 Eh
Thermal correction to Gibbs Free Energy 0.402809 Eh
Sum of electronic and zero-point Energies -1343.373837 Eh
Sum of electronic and thermal Energies -1343.343532 Eh
Sum of electronic and thermal Enthalpies -1343.342587 Eh
Sum of electronic and thermal Free Energies -1343.438676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1464 -2.0997 -0.7591 4.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6464 -165.7553 -192.0782 -13.8658 19.4165 1.0584

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