GENERAL INFO

Title: 000285886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O
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: -883.892860925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7227 -1.0171 -0.0111 2.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6107 -117.7622 -123.3884 -9.4465 1.9606 2.0571

JOB |

Energies

Energy Value Units
SCF Done: -883.892892148 Eh
Zero-point correction 0.302219 Eh
Thermal correction to Energy 0.319179 Eh
Thermal correction to Enthalpy 0.320124 Eh
Thermal correction to Gibbs Free Energy 0.256731 Eh
Sum of electronic and zero-point Energies -883.590673 Eh
Sum of electronic and thermal Energies -883.573713 Eh
Sum of electronic and thermal Enthalpies -883.572769 Eh
Sum of electronic and thermal Free Energies -883.636161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6616 1.0634 0.3368 2.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6411 -116.0953 -124.1043 -8.5155 -5.0531 0.5763

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