GENERAL INFO

Title: 000186365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 O 3
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: -1111.54141646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5539 -5.1668 1.6927 5.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9671 -150.4054 -153.6852 11.8037 -9.1617 2.7001

JOB |

Energies

Energy Value Units
SCF Done: -1111.54131324 Eh
Zero-point correction 0.346118 Eh
Thermal correction to Energy 0.366748 Eh
Thermal correction to Enthalpy 0.367692 Eh
Thermal correction to Gibbs Free Energy 0.295757 Eh
Sum of electronic and zero-point Energies -1111.195196 Eh
Sum of electronic and thermal Energies -1111.174565 Eh
Sum of electronic and thermal Enthalpies -1111.173621 Eh
Sum of electronic and thermal Free Energies -1111.245556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3139 5.0640 -1.5815 5.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2596 -147.6291 -153.6438 -13.6192 8.8715 1.7486

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