GENERAL INFO

Title: 000072288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1094.14772181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7372 -2.0046 2.5795 13.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3439 -149.1274 -144.2408 -7.2497 -7.0139 8.0856

JOB |

Energies

Energy Value Units
SCF Done: -1094.14768817 Eh
Zero-point correction 0.414075 Eh
Thermal correction to Energy 0.436815 Eh
Thermal correction to Enthalpy 0.437759 Eh
Thermal correction to Gibbs Free Energy 0.362122 Eh
Sum of electronic and zero-point Energies -1093.733613 Eh
Sum of electronic and thermal Energies -1093.710873 Eh
Sum of electronic and thermal Enthalpies -1093.709929 Eh
Sum of electronic and thermal Free Energies -1093.785566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9420 0.9520 2.1256 13.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1888 -150.3508 -140.2541 -9.4620 8.3729 -6.6968

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