GENERAL INFO

Title: 000055860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36876
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: -943.937256859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0861 0.2848 0.2350 0.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6322 -128.4240 -134.5113 -8.3507 1.3801 -6.7885

JOB |

Energies

Energy Value Units
SCF Done: -943.937237128 Eh
Zero-point correction 0.407351 Eh
Thermal correction to Energy 0.428276 Eh
Thermal correction to Enthalpy 0.429220 Eh
Thermal correction to Gibbs Free Energy 0.356961 Eh
Sum of electronic and zero-point Energies -943.529886 Eh
Sum of electronic and thermal Energies -943.508961 Eh
Sum of electronic and thermal Enthalpies -943.508017 Eh
Sum of electronic and thermal Free Energies -943.580276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0806 -0.2747 0.2484 0.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0699 -127.3675 -135.1721 -8.2674 -0.8433 6.5432

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