GENERAL INFO

Title: 000002344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8864
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: -943.903218886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4061 1.9478 1.2818 2.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9539 -133.8988 -130.9180 -0.7201 -0.6730 1.6996

JOB |

Energies

Energy Value Units
SCF Done: -943.903145585 Eh
Zero-point correction 0.408329 Eh
Thermal correction to Energy 0.428523 Eh
Thermal correction to Enthalpy 0.429467 Eh
Thermal correction to Gibbs Free Energy 0.356579 Eh
Sum of electronic and zero-point Energies -943.494817 Eh
Sum of electronic and thermal Energies -943.474623 Eh
Sum of electronic and thermal Enthalpies -943.473679 Eh
Sum of electronic and thermal Free Energies -943.546567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6001 2.0938 -0.6866 2.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3495 -132.6869 -132.1184 0.0871 -0.4609 -2.1271

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