GENERAL INFO

Title: 000020260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 O 1
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: -1001.61523260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5467 -1.7928 -0.1765 1.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8360 -132.5706 -144.4026 -6.2091 0.1266 -4.7426

JOB |

Energies

Energy Value Units
SCF Done: -1001.61522845 Eh
Zero-point correction 0.384017 Eh
Thermal correction to Energy 0.405960 Eh
Thermal correction to Enthalpy 0.406905 Eh
Thermal correction to Gibbs Free Energy 0.331664 Eh
Sum of electronic and zero-point Energies -1001.231211 Eh
Sum of electronic and thermal Energies -1001.209268 Eh
Sum of electronic and thermal Enthalpies -1001.208324 Eh
Sum of electronic and thermal Free Energies -1001.283564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6192 1.7284 -0.4150 1.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3542 -132.2488 -145.3899 -6.0667 0.7841 3.0412

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