GENERAL INFO

Title: 000149400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -957.802227239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9050 -2.3631 -1.2269 3.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8574 -116.6867 -127.7099 -14.6835 -6.1158 -1.7892

JOB |

Energies

Energy Value Units
SCF Done: -957.802228741 Eh
Zero-point correction 0.361735 Eh
Thermal correction to Energy 0.384453 Eh
Thermal correction to Enthalpy 0.385397 Eh
Thermal correction to Gibbs Free Energy 0.309735 Eh
Sum of electronic and zero-point Energies -957.440494 Eh
Sum of electronic and thermal Energies -957.417776 Eh
Sum of electronic and thermal Enthalpies -957.416832 Eh
Sum of electronic and thermal Free Energies -957.492494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9278 1.1798 2.3590 3.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9668 -127.3801 -117.1928 -6.1737 -14.9195 -1.3428

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