GENERAL INFO

Title: 000115914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 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: -1000.39738361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5288 0.0891 0.4942 2.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2474 -138.4771 -140.9089 15.1859 2.7582 -6.2350

JOB |

Energies

Energy Value Units
SCF Done: -1000.39736231 Eh
Zero-point correction 0.443820 Eh
Thermal correction to Energy 0.467931 Eh
Thermal correction to Enthalpy 0.468875 Eh
Thermal correction to Gibbs Free Energy 0.387273 Eh
Sum of electronic and zero-point Energies -999.953543 Eh
Sum of electronic and thermal Energies -999.929432 Eh
Sum of electronic and thermal Enthalpies -999.928487 Eh
Sum of electronic and thermal Free Energies -1000.010090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5329 0.1286 -0.4644 2.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9888 -139.2763 -140.0967 -15.1406 1.5002 6.5154

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