GENERAL INFO

Title: 000042278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1174.28849530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6124 -1.9853 -1.7222 18.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0807 -143.9266 -148.1544 -3.6161 0.8468 -3.6012

JOB |

Energies

Energy Value Units
SCF Done: -1174.28841114 Eh
Zero-point correction 0.505415 Eh
Thermal correction to Energy 0.532112 Eh
Thermal correction to Enthalpy 0.533056 Eh
Thermal correction to Gibbs Free Energy 0.448304 Eh
Sum of electronic and zero-point Energies -1173.782997 Eh
Sum of electronic and thermal Energies -1173.756299 Eh
Sum of electronic and thermal Enthalpies -1173.755355 Eh
Sum of electronic and thermal Free Energies -1173.840107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.1465 -0.1173 -2.1523 17.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3892 -142.0027 -150.1588 0.0678 1.5370 0.4897

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