GENERAL INFO

Title: 000042407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -883.624872726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9894 -1.7509 0.6909 2.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7590 -121.0111 -132.7580 5.4894 0.6987 4.3936

JOB |

Energies

Energy Value Units
SCF Done: -883.624907026 Eh
Zero-point correction 0.368638 Eh
Thermal correction to Energy 0.387952 Eh
Thermal correction to Enthalpy 0.388896 Eh
Thermal correction to Gibbs Free Energy 0.321831 Eh
Sum of electronic and zero-point Energies -883.256269 Eh
Sum of electronic and thermal Energies -883.236955 Eh
Sum of electronic and thermal Enthalpies -883.236011 Eh
Sum of electronic and thermal Free Energies -883.303076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8560 -1.8169 0.6998 2.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9032 -122.0082 -132.6897 4.9761 1.4163 4.5928

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