GENERAL INFO

Title: 000202836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121098
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: -943.906703873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6652 1.3833 1.2316 1.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3403 -130.9161 -127.3118 1.5916 -1.1479 -1.6810

JOB |

Energies

Energy Value Units
SCF Done: -943.906738839 Eh
Zero-point correction 0.407222 Eh
Thermal correction to Energy 0.427832 Eh
Thermal correction to Enthalpy 0.428776 Eh
Thermal correction to Gibbs Free Energy 0.357775 Eh
Sum of electronic and zero-point Energies -943.499517 Eh
Sum of electronic and thermal Energies -943.478907 Eh
Sum of electronic and thermal Enthalpies -943.477963 Eh
Sum of electronic and thermal Free Energies -943.548964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7290 -1.3377 1.2458 1.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0137 -130.9916 -127.5471 1.8646 0.0262 2.0697

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