GENERAL INFO

Title: 000186301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -922.154199024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2935 2.1317 -0.0679 3.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2520 -118.0152 -130.7882 -9.3359 -2.5420 0.1670

JOB |

Energies

Energy Value Units
SCF Done: -922.154181428 Eh
Zero-point correction 0.322449 Eh
Thermal correction to Energy 0.340591 Eh
Thermal correction to Enthalpy 0.341535 Eh
Thermal correction to Gibbs Free Energy 0.277559 Eh
Sum of electronic and zero-point Energies -921.831733 Eh
Sum of electronic and thermal Energies -921.813590 Eh
Sum of electronic and thermal Enthalpies -921.812646 Eh
Sum of electronic and thermal Free Energies -921.876622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2752 2.1519 -0.0224 3.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2754 -118.1292 -130.8464 9.0004 -2.9108 -0.2883

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