GENERAL INFO

Title: 000023075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 33 N 1 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: -1100.91249080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8530 -1.1287 -1.6164 2.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3115 -156.9090 -158.6458 1.0364 -0.2307 -4.0953

JOB |

Energies

Energy Value Units
SCF Done: -1100.91247706 Eh
Zero-point correction 0.520050 Eh
Thermal correction to Energy 0.545933 Eh
Thermal correction to Enthalpy 0.546877 Eh
Thermal correction to Gibbs Free Energy 0.458809 Eh
Sum of electronic and zero-point Energies -1100.392427 Eh
Sum of electronic and thermal Energies -1100.366544 Eh
Sum of electronic and thermal Enthalpies -1100.365600 Eh
Sum of electronic and thermal Free Energies -1100.453668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8155 -1.2460 1.5489 2.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6347 -157.5317 -158.2284 -0.8596 -0.5673 4.2427

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