GENERAL INFO

Title: 000186566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112428
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: -882.932776566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2968 -0.8329 -1.0562 2.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8766 -112.4697 -126.4832 -7.0292 1.3993 -4.6145

JOB |

Energies

Energy Value Units
SCF Done: -882.932772244 Eh
Zero-point correction 0.294803 Eh
Thermal correction to Energy 0.311550 Eh
Thermal correction to Enthalpy 0.312494 Eh
Thermal correction to Gibbs Free Energy 0.251440 Eh
Sum of electronic and zero-point Energies -882.637969 Eh
Sum of electronic and thermal Energies -882.621222 Eh
Sum of electronic and thermal Enthalpies -882.620278 Eh
Sum of electronic and thermal Free Energies -882.681332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3692 -0.7576 -0.9478 2.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1440 -111.7900 -126.6417 -6.8289 0.6687 -4.1052

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