GENERAL INFO

Title: 000063064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 O 2
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: -1077.92878466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1604 -0.4013 -1.8013 2.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9785 -147.8972 -147.1944 -4.2315 -11.2342 -0.4248

JOB |

Energies

Energy Value Units
SCF Done: -1077.92877192 Eh
Zero-point correction 0.409480 Eh
Thermal correction to Energy 0.433646 Eh
Thermal correction to Enthalpy 0.434590 Eh
Thermal correction to Gibbs Free Energy 0.353320 Eh
Sum of electronic and zero-point Energies -1077.519292 Eh
Sum of electronic and thermal Energies -1077.495126 Eh
Sum of electronic and thermal Enthalpies -1077.494182 Eh
Sum of electronic and thermal Free Energies -1077.575452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2291 -0.1511 -1.7931 2.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5400 -147.4977 -146.5802 -2.4459 -10.7984 0.0973

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