GENERAL INFO

Title: 000183235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113468
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: -957.820758072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1790 0.9579 0.6563 9.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5691 -114.6222 -134.5677 9.2850 2.6202 -0.1233

JOB |

Energies

Energy Value Units
SCF Done: -957.820763202 Eh
Zero-point correction 0.283309 Eh
Thermal correction to Energy 0.300683 Eh
Thermal correction to Enthalpy 0.301627 Eh
Thermal correction to Gibbs Free Energy 0.238469 Eh
Sum of electronic and zero-point Energies -957.537455 Eh
Sum of electronic and thermal Energies -957.520080 Eh
Sum of electronic and thermal Enthalpies -957.519136 Eh
Sum of electronic and thermal Free Energies -957.582294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1683 -1.1107 -0.5560 9.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2322 -114.9835 -134.5036 -10.3173 -2.0535 -0.6403

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