GENERAL INFO

Title: 000020786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13669
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: -885.037109966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7653 1.1128 -1.0215 1.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4510 -114.4288 -127.8517 1.6854 -0.6467 1.7715

JOB |

Energies

Energy Value Units
SCF Done: -885.037160627 Eh
Zero-point correction 0.321338 Eh
Thermal correction to Energy 0.340167 Eh
Thermal correction to Enthalpy 0.341111 Eh
Thermal correction to Gibbs Free Energy 0.271555 Eh
Sum of electronic and zero-point Energies -884.715823 Eh
Sum of electronic and thermal Energies -884.696994 Eh
Sum of electronic and thermal Enthalpies -884.696050 Eh
Sum of electronic and thermal Free Energies -884.765606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6414 -1.3646 -0.7715 1.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0425 -116.0934 -126.6121 2.2185 -0.0194 -4.1877

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