GENERAL INFO

Title: 000179617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110004
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: -882.893474620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5391 3.0723 -4.1389 5.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2377 -124.2054 -117.8403 4.9057 -3.5897 4.3754

JOB |

Energies

Energy Value Units
SCF Done: -882.893462665 Eh
Zero-point correction 0.294176 Eh
Thermal correction to Energy 0.310745 Eh
Thermal correction to Enthalpy 0.311689 Eh
Thermal correction to Gibbs Free Energy 0.249548 Eh
Sum of electronic and zero-point Energies -882.599287 Eh
Sum of electronic and thermal Energies -882.582717 Eh
Sum of electronic and thermal Enthalpies -882.581773 Eh
Sum of electronic and thermal Free Energies -882.643915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8000 3.0801 4.0266 5.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8859 -123.8698 -117.6805 -5.4624 -3.7101 -3.9965

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