GENERAL INFO

Title: 000256265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2
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: -921.652513912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5639 -0.3914 -1.4153 3.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3268 -132.9447 -134.7334 3.5061 -0.6073 9.8707

JOB |

Energies

Energy Value Units
SCF Done: -921.652466740 Eh
Zero-point correction 0.376537 Eh
Thermal correction to Energy 0.394678 Eh
Thermal correction to Enthalpy 0.395623 Eh
Thermal correction to Gibbs Free Energy 0.330526 Eh
Sum of electronic and zero-point Energies -921.275930 Eh
Sum of electronic and thermal Energies -921.257788 Eh
Sum of electronic and thermal Enthalpies -921.256844 Eh
Sum of electronic and thermal Free Energies -921.321941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5177 -1.4922 0.5036 3.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5076 -123.6225 -143.1059 -2.4634 -4.0485 1.7455

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