GENERAL INFO

Title: 000146080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -882.823682298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6970 0.4326 -0.1462 9.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
3.2312 -129.8486 -99.0786 2.3709 1.4236 10.4556

JOB |

Energies

Energy Value Units
SCF Done: -882.823657880 Eh
Zero-point correction 0.358353 Eh
Thermal correction to Energy 0.378830 Eh
Thermal correction to Enthalpy 0.379774 Eh
Thermal correction to Gibbs Free Energy 0.305941 Eh
Sum of electronic and zero-point Energies -882.465304 Eh
Sum of electronic and thermal Energies -882.444828 Eh
Sum of electronic and thermal Enthalpies -882.443884 Eh
Sum of electronic and thermal Free Energies -882.517717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7108 -0.1230 0.2152 8.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.7187 -95.6888 -133.0948 4.4820 -1.2671 -0.4316

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