GENERAL INFO

Title: 000125248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 1
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: -885.078334881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9638 -0.4150 -0.0100 2.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1128 -115.5880 -135.8044 1.9821 0.5086 0.2212

JOB |

Energies

Energy Value Units
SCF Done: -885.078362469 Eh
Zero-point correction 0.323840 Eh
Thermal correction to Energy 0.342023 Eh
Thermal correction to Enthalpy 0.342968 Eh
Thermal correction to Gibbs Free Energy 0.278503 Eh
Sum of electronic and zero-point Energies -884.754523 Eh
Sum of electronic and thermal Energies -884.736339 Eh
Sum of electronic and thermal Enthalpies -884.735395 Eh
Sum of electronic and thermal Free Energies -884.799859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9494 0.4778 -0.0229 2.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3094 -115.6978 -135.7641 1.3219 -0.6517 -0.9011

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