GENERAL INFO

Title: 000046786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1059.89783722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.1711 -2.3273 2.5672 22.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
9.9520 -133.9366 -137.3482 -6.4259 6.6013 -2.4900

JOB |

Energies

Energy Value Units
SCF Done: -1059.89763896 Eh
Zero-point correction 0.472941 Eh
Thermal correction to Energy 0.497099 Eh
Thermal correction to Enthalpy 0.498043 Eh
Thermal correction to Gibbs Free Energy 0.418021 Eh
Sum of electronic and zero-point Energies -1059.424698 Eh
Sum of electronic and thermal Energies -1059.400540 Eh
Sum of electronic and thermal Enthalpies -1059.399596 Eh
Sum of electronic and thermal Free Energies -1059.479618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1366 -5.3164 0.4743 19.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.5728 -130.8453 -137.5892 -16.9715 3.4534 1.6518

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