GENERAL INFO

Title: 000122082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -846.998593476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 -0.0638 1.5248 1.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7791 -112.8124 -120.8996 0.0021 -0.0010 -6.1652

JOB |

Energies

Energy Value Units
SCF Done: -846.998587706 Eh
Zero-point correction 0.314749 Eh
Thermal correction to Energy 0.332171 Eh
Thermal correction to Enthalpy 0.333115 Eh
Thermal correction to Gibbs Free Energy 0.267245 Eh
Sum of electronic and zero-point Energies -846.683838 Eh
Sum of electronic and thermal Energies -846.666417 Eh
Sum of electronic and thermal Enthalpies -846.665473 Eh
Sum of electronic and thermal Free Energies -846.731342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 0.5050 1.4401 1.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7788 -110.0709 -123.6879 0.0023 0.0011 2.8464

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