GENERAL INFO

Title: 000114400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108952
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: -830.717274183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0123 -1.1289 -0.5670 1.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7776 -123.3705 -115.7964 2.8862 0.5473 0.7076

JOB |

Energies

Energy Value Units
SCF Done: -830.717246541 Eh
Zero-point correction 0.395952 Eh
Thermal correction to Energy 0.416255 Eh
Thermal correction to Enthalpy 0.417199 Eh
Thermal correction to Gibbs Free Energy 0.344696 Eh
Sum of electronic and zero-point Energies -830.321295 Eh
Sum of electronic and thermal Energies -830.300992 Eh
Sum of electronic and thermal Enthalpies -830.300048 Eh
Sum of electronic and thermal Free Energies -830.372550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1015 -1.1497 0.5150 1.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1058 -124.1496 -115.9442 -3.0679 -0.4791 -1.2274

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