GENERAL INFO

Title: 000091421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -921.610929902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0151 -0.8493 -0.0745 0.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2509 -134.4026 -126.2050 -0.4713 6.7050 -0.7329

JOB |

Energies

Energy Value Units
SCF Done: -921.610937650 Eh
Zero-point correction 0.369770 Eh
Thermal correction to Energy 0.391479 Eh
Thermal correction to Enthalpy 0.392423 Eh
Thermal correction to Gibbs Free Energy 0.314005 Eh
Sum of electronic and zero-point Energies -921.241167 Eh
Sum of electronic and thermal Energies -921.219459 Eh
Sum of electronic and thermal Enthalpies -921.218515 Eh
Sum of electronic and thermal Free Energies -921.296932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0171 0.8520 -0.0102 0.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0138 -134.6114 -126.3778 -0.1157 -6.2236 0.0850

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