GENERAL INFO

Title: 000186567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112423
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: -882.934445040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1752 -2.1778 -0.7975 3.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7363 -118.1893 -127.6083 10.0394 5.0250 1.9656

JOB |

Energies

Energy Value Units
SCF Done: -882.934428186 Eh
Zero-point correction 0.294975 Eh
Thermal correction to Energy 0.311760 Eh
Thermal correction to Enthalpy 0.312704 Eh
Thermal correction to Gibbs Free Energy 0.251499 Eh
Sum of electronic and zero-point Energies -882.639453 Eh
Sum of electronic and thermal Energies -882.622668 Eh
Sum of electronic and thermal Enthalpies -882.621724 Eh
Sum of electronic and thermal Free Energies -882.682930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2147 2.1839 0.6592 3.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9982 -117.1089 -127.6243 -9.9717 -4.6198 1.8386

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