GENERAL INFO

Title: 000134535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -959.052004313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7908 3.2523 0.3359 3.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8800 -131.1214 -134.9954 -7.9466 0.6820 2.7189

JOB |

Energies

Energy Value Units
SCF Done: -959.052008253 Eh
Zero-point correction 0.306758 Eh
Thermal correction to Energy 0.324710 Eh
Thermal correction to Enthalpy 0.325654 Eh
Thermal correction to Gibbs Free Energy 0.261551 Eh
Sum of electronic and zero-point Energies -958.745250 Eh
Sum of electronic and thermal Energies -958.727298 Eh
Sum of electronic and thermal Enthalpies -958.726354 Eh
Sum of electronic and thermal Free Energies -958.790457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7551 -3.2696 0.2341 3.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2108 -130.2064 -135.1681 -7.8178 -0.9275 -2.6335

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