GENERAL INFO

Title: 000057062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 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: -1094.00859637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8158 4.0554 1.8160 4.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6588 -152.7681 -156.2604 13.5562 13.4459 -9.5799

JOB |

Energies

Energy Value Units
SCF Done: -1094.00851143 Eh
Zero-point correction 0.401016 Eh
Thermal correction to Energy 0.423795 Eh
Thermal correction to Enthalpy 0.424740 Eh
Thermal correction to Gibbs Free Energy 0.347862 Eh
Sum of electronic and zero-point Energies -1093.607496 Eh
Sum of electronic and thermal Energies -1093.584716 Eh
Sum of electronic and thermal Enthalpies -1093.583772 Eh
Sum of electronic and thermal Free Energies -1093.660650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5777 3.9769 -2.0643 4.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6189 -149.4981 -157.2459 -13.2308 14.3999 8.2001

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