GENERAL INFO

Title: 000183187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 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: -1000.45755302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7389 0.6018 -2.7926 3.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8547 -125.7668 -160.7764 -4.7297 3.6296 -4.1445

JOB |

Energies

Energy Value Units
SCF Done: -1000.45759464 Eh
Zero-point correction 0.366124 Eh
Thermal correction to Energy 0.385428 Eh
Thermal correction to Enthalpy 0.386372 Eh
Thermal correction to Gibbs Free Energy 0.318285 Eh
Sum of electronic and zero-point Energies -1000.091471 Eh
Sum of electronic and thermal Energies -1000.072166 Eh
Sum of electronic and thermal Enthalpies -1000.071222 Eh
Sum of electronic and thermal Free Energies -1000.139309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8250 -0.3116 -2.7858 3.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9671 -127.1366 -160.7058 -3.4909 -3.6890 3.7737

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