GENERAL INFO

Title: 000011834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1093.00598277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8502 -4.3988 -1.0875 5.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1989 -156.5944 -152.5180 -12.5573 -5.4502 -3.9461

JOB |

Energies

Energy Value Units
SCF Done: -1093.00593926 Eh
Zero-point correction 0.390235 Eh
Thermal correction to Energy 0.413961 Eh
Thermal correction to Enthalpy 0.414905 Eh
Thermal correction to Gibbs Free Energy 0.333070 Eh
Sum of electronic and zero-point Energies -1092.615704 Eh
Sum of electronic and thermal Energies -1092.591978 Eh
Sum of electronic and thermal Enthalpies -1092.591034 Eh
Sum of electronic and thermal Free Energies -1092.672869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9774 -4.4258 -0.4562 5.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1784 -157.4037 -151.3424 -15.8867 0.5284 -3.8599

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