GENERAL INFO

Title: 000186372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 O 2
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: -957.877067845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1015 -0.2387 -0.1243 1.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1819 -117.4605 -131.5264 5.3732 3.8757 -3.4352

JOB |

Energies

Energy Value Units
SCF Done: -957.877013832 Eh
Zero-point correction 0.285647 Eh
Thermal correction to Energy 0.302270 Eh
Thermal correction to Enthalpy 0.303214 Eh
Thermal correction to Gibbs Free Energy 0.240900 Eh
Sum of electronic and zero-point Energies -957.591367 Eh
Sum of electronic and thermal Energies -957.574744 Eh
Sum of electronic and thermal Enthalpies -957.573800 Eh
Sum of electronic and thermal Free Energies -957.636114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1022 0.2377 -0.1209 1.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9180 -117.2349 -131.6680 5.1935 -4.0786 2.8588

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