GENERAL INFO

Title: 000013785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9771
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: -943.910777762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0416 0.3112 -2.9076 2.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3562 -129.9329 -138.4424 3.5948 3.9807 -6.1988

JOB |

Energies

Energy Value Units
SCF Done: -943.910679885 Eh
Zero-point correction 0.406413 Eh
Thermal correction to Energy 0.426624 Eh
Thermal correction to Enthalpy 0.427568 Eh
Thermal correction to Gibbs Free Energy 0.355070 Eh
Sum of electronic and zero-point Energies -943.504266 Eh
Sum of electronic and thermal Energies -943.484056 Eh
Sum of electronic and thermal Enthalpies -943.483111 Eh
Sum of electronic and thermal Free Energies -943.555610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1623 0.1817 2.9149 2.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3555 -132.4241 -136.2480 -4.3969 -2.9649 -6.9542

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