GENERAL INFO

Title: 000253593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155635
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: -883.880048082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1668 0.9066 -0.0924 0.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2575 -116.8234 -128.8304 -1.6913 -2.0103 -7.0691

JOB |

Energies

Energy Value Units
SCF Done: -883.880086415 Eh
Zero-point correction 0.300749 Eh
Thermal correction to Energy 0.318482 Eh
Thermal correction to Enthalpy 0.319427 Eh
Thermal correction to Gibbs Free Energy 0.253568 Eh
Sum of electronic and zero-point Energies -883.579337 Eh
Sum of electronic and thermal Energies -883.561604 Eh
Sum of electronic and thermal Enthalpies -883.560660 Eh
Sum of electronic and thermal Free Energies -883.626518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2002 0.9006 0.0849 0.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2923 -114.4758 -131.1143 -1.5068 -1.9955 -4.2816

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