GENERAL INFO

Title: 000047721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31041
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: -812.354323969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8381 0.4963 0.0791 0.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8720 -113.5666 -131.4269 2.2927 -0.6312 0.8092

JOB |

Energies

Energy Value Units
SCF Done: -812.354329338 Eh
Zero-point correction 0.364635 Eh
Thermal correction to Energy 0.382617 Eh
Thermal correction to Enthalpy 0.383561 Eh
Thermal correction to Gibbs Free Energy 0.320168 Eh
Sum of electronic and zero-point Energies -811.989694 Eh
Sum of electronic and thermal Energies -811.971712 Eh
Sum of electronic and thermal Enthalpies -811.970768 Eh
Sum of electronic and thermal Free Energies -812.034161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8382 -0.4970 -0.0741 0.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1157 -113.6104 -131.4403 -2.4101 0.6723 0.6055

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