GENERAL INFO

Title: 000019334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 3
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: -1095.38661280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4523 0.7063 -0.7241 1.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0823 -140.5109 -146.8804 0.2538 -13.0729 3.4003

JOB |

Energies

Energy Value Units
SCF Done: -1095.38659931 Eh
Zero-point correction 0.433860 Eh
Thermal correction to Energy 0.459981 Eh
Thermal correction to Enthalpy 0.460925 Eh
Thermal correction to Gibbs Free Energy 0.371533 Eh
Sum of electronic and zero-point Energies -1094.952739 Eh
Sum of electronic and thermal Energies -1094.926618 Eh
Sum of electronic and thermal Enthalpies -1094.925674 Eh
Sum of electronic and thermal Free Energies -1095.015066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6326 -0.6955 0.5871 1.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1999 -141.7567 -146.5095 1.0524 10.9416 6.6007

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