GENERAL INFO

Title: 000190185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116594
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: -882.909026058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0841 3.6324 0.3987 3.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4453 -117.5601 -127.6440 9.3639 4.8146 -1.0202

JOB |

Energies

Energy Value Units
SCF Done: -882.909006172 Eh
Zero-point correction 0.293810 Eh
Thermal correction to Energy 0.311101 Eh
Thermal correction to Enthalpy 0.312045 Eh
Thermal correction to Gibbs Free Energy 0.249492 Eh
Sum of electronic and zero-point Energies -882.615197 Eh
Sum of electronic and thermal Energies -882.597905 Eh
Sum of electronic and thermal Enthalpies -882.596961 Eh
Sum of electronic and thermal Free Energies -882.659514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2522 3.5819 -0.3633 3.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3275 -116.3907 -127.5827 -9.7218 4.8359 0.7976

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