GENERAL INFO

Title: 000297228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O
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: -848.178007195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.2153 -0.0011 2.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6215 -126.4287 -116.3384 0.0027 3.3984 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -848.178009675 Eh
Zero-point correction 0.340985 Eh
Thermal correction to Energy 0.358263 Eh
Thermal correction to Enthalpy 0.359207 Eh
Thermal correction to Gibbs Free Energy 0.293714 Eh
Sum of electronic and zero-point Energies -847.837025 Eh
Sum of electronic and thermal Energies -847.819746 Eh
Sum of electronic and thermal Enthalpies -847.818802 Eh
Sum of electronic and thermal Free Energies -847.884295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2153 -0.0003 2.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6003 -126.6066 -116.3595 -0.0009 -3.3868 0.0017

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