GENERAL INFO

Title: 000053010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22
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: -812.351195036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8184 0.4318 -0.1256 0.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9844 -113.5138 -131.1366 2.5009 0.5889 -0.7000

JOB |

Energies

Energy Value Units
SCF Done: -812.351194423 Eh
Zero-point correction 0.365254 Eh
Thermal correction to Energy 0.383260 Eh
Thermal correction to Enthalpy 0.384204 Eh
Thermal correction to Gibbs Free Energy 0.320677 Eh
Sum of electronic and zero-point Energies -811.985941 Eh
Sum of electronic and thermal Energies -811.967935 Eh
Sum of electronic and thermal Enthalpies -811.966991 Eh
Sum of electronic and thermal Free Energies -812.030517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8190 -0.4297 -0.1291 0.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2138 -113.5748 -131.1228 2.6219 -0.5729 0.8182

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