GENERAL INFO

Title: 000205505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21N
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: -904.439588428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6464 -0.1560 -0.0939 0.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2748 -132.3857 -131.0115 -0.5742 -1.8939 3.6545

JOB |

Energies

Energy Value Units
SCF Done: -904.439594902 Eh
Zero-point correction 0.366151 Eh
Thermal correction to Energy 0.384442 Eh
Thermal correction to Enthalpy 0.385386 Eh
Thermal correction to Gibbs Free Energy 0.318690 Eh
Sum of electronic and zero-point Energies -904.073444 Eh
Sum of electronic and thermal Energies -904.055153 Eh
Sum of electronic and thermal Enthalpies -904.054209 Eh
Sum of electronic and thermal Free Energies -904.120905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6532 0.1302 -0.0852 0.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1965 -132.1682 -131.2908 -0.4072 2.0156 -3.6081

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