GENERAL INFO

Title: 000201445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1098.74410375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1167 1.2085 0.6006 1.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0767 -160.4554 -147.1226 1.8743 2.5754 5.0953

JOB |

Energies

Energy Value Units
SCF Done: -1098.74408617 Eh
Zero-point correction 0.484640 Eh
Thermal correction to Energy 0.511373 Eh
Thermal correction to Enthalpy 0.512317 Eh
Thermal correction to Gibbs Free Energy 0.427981 Eh
Sum of electronic and zero-point Energies -1098.259446 Eh
Sum of electronic and thermal Energies -1098.232713 Eh
Sum of electronic and thermal Enthalpies -1098.231769 Eh
Sum of electronic and thermal Free Energies -1098.316105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3909 -1.2756 -0.2358 1.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4645 -154.7330 -151.4883 -4.4108 -0.0451 7.7268

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