GENERAL INFO

Title: 000150743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 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: -881.521994780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1128 0.0005 3.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3065 -112.9359 -133.7287 0.0003 -0.0003 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -881.521994779 Eh
Zero-point correction 0.258958 Eh
Thermal correction to Energy 0.274056 Eh
Thermal correction to Enthalpy 0.275000 Eh
Thermal correction to Gibbs Free Energy 0.216940 Eh
Sum of electronic and zero-point Energies -881.263036 Eh
Sum of electronic and thermal Energies -881.247939 Eh
Sum of electronic and thermal Enthalpies -881.246994 Eh
Sum of electronic and thermal Free Energies -881.305055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1127 0.0005 3.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3064 -112.8034 -133.7287 0.0000 -0.0003 0.0029

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