GENERAL INFO

Title: 000057074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1096.36915960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4024 -1.4219 0.5492 1.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7464 -159.9850 -147.6949 -6.9583 4.6128 6.7241

JOB |

Energies

Energy Value Units
SCF Done: -1096.36911659 Eh
Zero-point correction 0.445864 Eh
Thermal correction to Energy 0.469470 Eh
Thermal correction to Enthalpy 0.470414 Eh
Thermal correction to Gibbs Free Energy 0.389997 Eh
Sum of electronic and zero-point Energies -1095.923253 Eh
Sum of electronic and thermal Energies -1095.899647 Eh
Sum of electronic and thermal Enthalpies -1095.898703 Eh
Sum of electronic and thermal Free Energies -1095.979119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4101 1.2949 -0.8008 1.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6627 -157.0567 -150.6487 5.8669 -5.7169 8.5213

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