GENERAL INFO

Title: 000102726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1078.91894898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3952 -2.8493 0.0221 2.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2542 -157.1303 -157.0700 1.8705 -0.9013 -5.5571

JOB |

Energies

Energy Value Units
SCF Done: -1078.91885097 Eh
Zero-point correction 0.502959 Eh
Thermal correction to Energy 0.527378 Eh
Thermal correction to Enthalpy 0.528323 Eh
Thermal correction to Gibbs Free Energy 0.449993 Eh
Sum of electronic and zero-point Energies -1078.415892 Eh
Sum of electronic and thermal Energies -1078.391473 Eh
Sum of electronic and thermal Enthalpies -1078.390528 Eh
Sum of electronic and thermal Free Energies -1078.468858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3618 -1.2579 2.5618 2.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2092 -152.5798 -161.4135 -2.1189 1.6974 -3.6004

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