GENERAL INFO

Title: 000048897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 O 1
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: -980.763430958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8241 -1.8119 0.6811 2.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3217 -136.2684 -132.8837 0.7049 3.4576 -2.0318

JOB |

Energies

Energy Value Units
SCF Done: -980.763481149 Eh
Zero-point correction 0.389110 Eh
Thermal correction to Energy 0.410595 Eh
Thermal correction to Enthalpy 0.411539 Eh
Thermal correction to Gibbs Free Energy 0.334878 Eh
Sum of electronic and zero-point Energies -980.374372 Eh
Sum of electronic and thermal Energies -980.352886 Eh
Sum of electronic and thermal Enthalpies -980.351942 Eh
Sum of electronic and thermal Free Energies -980.428603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9778 -1.6543 -0.6546 2.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8943 -135.9924 -133.6541 0.1932 3.1472 2.6448

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