GENERAL INFO

Title: 000120873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 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: -943.903345876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3777 0.4799 2.4756 3.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1222 -127.3649 -141.0539 2.3754 0.6899 5.3641

JOB |

Energies

Energy Value Units
SCF Done: -943.903384966 Eh
Zero-point correction 0.407164 Eh
Thermal correction to Energy 0.427982 Eh
Thermal correction to Enthalpy 0.428926 Eh
Thermal correction to Gibbs Free Energy 0.354971 Eh
Sum of electronic and zero-point Energies -943.496221 Eh
Sum of electronic and thermal Energies -943.475403 Eh
Sum of electronic and thermal Enthalpies -943.474459 Eh
Sum of electronic and thermal Free Energies -943.548414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3304 -0.7552 -2.4515 3.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7930 -126.1698 -142.5350 -1.5705 -1.0595 2.6737

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