GENERAL INFO

Title: 000039467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -882.648431658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8897 0.8546 -1.3431 3.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1701 -117.9553 -123.4211 5.9976 6.6452 0.7453

JOB |

Energies

Energy Value Units
SCF Done: -882.648383384 Eh
Zero-point correction 0.359341 Eh
Thermal correction to Energy 0.378970 Eh
Thermal correction to Enthalpy 0.379914 Eh
Thermal correction to Gibbs Free Energy 0.310457 Eh
Sum of electronic and zero-point Energies -882.289042 Eh
Sum of electronic and thermal Energies -882.269413 Eh
Sum of electronic and thermal Enthalpies -882.268469 Eh
Sum of electronic and thermal Free Energies -882.337926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9791 -0.6542 -1.2568 3.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8069 -119.0799 -123.0500 5.4861 -6.7755 -0.6067

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