GENERAL INFO

Title: 000034291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21344
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: -881.512466144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3043 1.2420 0.0001 6.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6037 -101.6034 -133.4563 -9.9381 0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -881.512451724 Eh
Zero-point correction 0.259285 Eh
Thermal correction to Energy 0.274295 Eh
Thermal correction to Enthalpy 0.275239 Eh
Thermal correction to Gibbs Free Energy 0.217292 Eh
Sum of electronic and zero-point Energies -881.253167 Eh
Sum of electronic and thermal Energies -881.238156 Eh
Sum of electronic and thermal Enthalpies -881.237212 Eh
Sum of electronic and thermal Free Energies -881.295160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2970 -1.2783 -0.0001 6.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3526 -101.7353 -133.4560 10.1526 0.0001 -0.0006

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