GENERAL INFO

Title: 000213985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO
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: -904.647747920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7294 0.3789 -2.4373 3.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2328 -120.1959 -138.6989 -4.8779 -11.0540 6.9810

JOB |

Energies

Energy Value Units
SCF Done: -904.647789359 Eh
Zero-point correction 0.377404 Eh
Thermal correction to Energy 0.397702 Eh
Thermal correction to Enthalpy 0.398646 Eh
Thermal correction to Gibbs Free Energy 0.327819 Eh
Sum of electronic and zero-point Energies -904.270386 Eh
Sum of electronic and thermal Energies -904.250087 Eh
Sum of electronic and thermal Enthalpies -904.249143 Eh
Sum of electronic and thermal Free Energies -904.319970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6727 0.7446 -2.3924 3.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5907 -121.9351 -138.1331 -2.5721 -11.5290 6.3334

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