GENERAL INFO

Title: 000028823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22817
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: -882.617684485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9829 0.2296 -2.1771 2.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0082 -116.7667 -116.9477 1.5537 2.4446 -5.2961

JOB |

Energies

Energy Value Units
SCF Done: -882.617597044 Eh
Zero-point correction 0.360266 Eh
Thermal correction to Energy 0.379884 Eh
Thermal correction to Enthalpy 0.380828 Eh
Thermal correction to Gibbs Free Energy 0.309241 Eh
Sum of electronic and zero-point Energies -882.257331 Eh
Sum of electronic and thermal Energies -882.237713 Eh
Sum of electronic and thermal Enthalpies -882.236769 Eh
Sum of electronic and thermal Free Energies -882.308356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9910 0.1408 -2.1773 2.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1000 -117.8666 -116.4342 2.9150 -1.9604 5.4755

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