GENERAL INFO

Title: 000050662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1057.51405206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0978 1.3984 -0.0290 16.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2266 -123.9175 -129.8033 1.4203 -6.0629 -7.0622

JOB |

Energies

Energy Value Units
SCF Done: -1057.51404183 Eh
Zero-point correction 0.432744 Eh
Thermal correction to Energy 0.453807 Eh
Thermal correction to Enthalpy 0.454751 Eh
Thermal correction to Gibbs Free Energy 0.380706 Eh
Sum of electronic and zero-point Energies -1057.081298 Eh
Sum of electronic and thermal Energies -1057.060235 Eh
Sum of electronic and thermal Enthalpies -1057.059291 Eh
Sum of electronic and thermal Free Energies -1057.133336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2480 1.7265 0.7472 15.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6447 -120.8492 -132.6747 4.1913 -3.9507 -4.9184

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