GENERAL INFO

Title: 000128856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1054.93532730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0451 -1.6843 -1.9109 2.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0051 -144.6767 -148.7374 -10.6202 6.0875 -4.2756

JOB |

Energies

Energy Value Units
SCF Done: -1054.93531094 Eh
Zero-point correction 0.385970 Eh
Thermal correction to Energy 0.408820 Eh
Thermal correction to Enthalpy 0.409764 Eh
Thermal correction to Gibbs Free Energy 0.329193 Eh
Sum of electronic and zero-point Energies -1054.549341 Eh
Sum of electronic and thermal Energies -1054.526491 Eh
Sum of electronic and thermal Enthalpies -1054.525547 Eh
Sum of electronic and thermal Free Energies -1054.606118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0333 -2.5335 0.3063 2.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8185 -150.8711 -143.0947 4.0269 10.3937 1.7923

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