GENERAL INFO

Title: 000156786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -882.898135933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1241 -1.7764 -0.4309 2.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8333 -105.9448 -132.2104 3.7585 -2.1509 -3.4996

JOB |

Energies

Energy Value Units
SCF Done: -882.898143808 Eh
Zero-point correction 0.293165 Eh
Thermal correction to Energy 0.310834 Eh
Thermal correction to Enthalpy 0.311778 Eh
Thermal correction to Gibbs Free Energy 0.247786 Eh
Sum of electronic and zero-point Energies -882.604979 Eh
Sum of electronic and thermal Energies -882.587310 Eh
Sum of electronic and thermal Enthalpies -882.586366 Eh
Sum of electronic and thermal Free Energies -882.650358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1558 1.7561 0.4306 2.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6638 -105.9421 -132.2630 -3.6116 1.9606 -3.3864

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