GENERAL INFO

Title: 000152050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -960.205234969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4461 2.3464 -1.9502 3.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8603 -128.7239 -135.2466 -6.8316 -6.2691 3.9697

JOB |

Energies

Energy Value Units
SCF Done: -960.205249035 Eh
Zero-point correction 0.327539 Eh
Thermal correction to Energy 0.347050 Eh
Thermal correction to Enthalpy 0.347994 Eh
Thermal correction to Gibbs Free Energy 0.280300 Eh
Sum of electronic and zero-point Energies -959.877710 Eh
Sum of electronic and thermal Energies -959.858199 Eh
Sum of electronic and thermal Enthalpies -959.857255 Eh
Sum of electronic and thermal Free Energies -959.924949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5015 -2.3152 1.9457 3.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9228 -128.1277 -135.4584 6.9186 5.9735 3.7506

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