GENERAL INFO

Title: 000197138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 1
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: -883.795273106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7269 1.7949 1.7869 2.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2104 -121.7952 -132.7054 5.7450 4.6686 -7.3589

JOB |

Energies

Energy Value Units
SCF Done: -883.795276789 Eh
Zero-point correction 0.300885 Eh
Thermal correction to Energy 0.317288 Eh
Thermal correction to Enthalpy 0.318232 Eh
Thermal correction to Gibbs Free Energy 0.257665 Eh
Sum of electronic and zero-point Energies -883.494392 Eh
Sum of electronic and thermal Energies -883.477988 Eh
Sum of electronic and thermal Enthalpies -883.477044 Eh
Sum of electronic and thermal Free Energies -883.537612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7309 -1.7734 -1.8066 2.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3228 -121.6626 -132.8686 -5.4914 -4.5471 -7.2503

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