GENERAL INFO

Title: 000114402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1
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: -830.709564502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3579 0.3251 1.1551 1.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4851 -124.1391 -122.4601 0.7543 -4.7198 1.9782

JOB |

Energies

Energy Value Units
SCF Done: -830.709570507 Eh
Zero-point correction 0.395374 Eh
Thermal correction to Energy 0.415510 Eh
Thermal correction to Enthalpy 0.416454 Eh
Thermal correction to Gibbs Free Energy 0.346097 Eh
Sum of electronic and zero-point Energies -830.314196 Eh
Sum of electronic and thermal Energies -830.294061 Eh
Sum of electronic and thermal Enthalpies -830.293116 Eh
Sum of electronic and thermal Free Energies -830.363474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3666 -0.2808 1.1640 1.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1903 -123.8591 -122.3008 1.3108 4.8621 -1.1081

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