GENERAL INFO

Title: 000102188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82199
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: -882.591714792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1139 3.1409 2.1712 3.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4602 -121.4875 -129.6370 -17.0274 -11.9592 -9.4061

JOB |

Energies

Energy Value Units
SCF Done: -882.591599750 Eh
Zero-point correction 0.360179 Eh
Thermal correction to Energy 0.379188 Eh
Thermal correction to Enthalpy 0.380132 Eh
Thermal correction to Gibbs Free Energy 0.310221 Eh
Sum of electronic and zero-point Energies -882.231421 Eh
Sum of electronic and thermal Energies -882.212412 Eh
Sum of electronic and thermal Enthalpies -882.211468 Eh
Sum of electronic and thermal Free Energies -882.281379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1676 2.4791 2.8828 3.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5563 -117.4946 -133.0260 -12.9422 -15.7145 -5.8796

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