GENERAL INFO

Title: 000050826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32674
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: -957.808027962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3118 -1.0978 3.4803 4.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1043 -133.9371 -129.6342 -9.1767 2.1676 1.1154

JOB |

Energies

Energy Value Units
SCF Done: -957.807990155 Eh
Zero-point correction 0.364014 Eh
Thermal correction to Energy 0.385479 Eh
Thermal correction to Enthalpy 0.386423 Eh
Thermal correction to Gibbs Free Energy 0.309741 Eh
Sum of electronic and zero-point Energies -957.443976 Eh
Sum of electronic and thermal Energies -957.422511 Eh
Sum of electronic and thermal Enthalpies -957.421567 Eh
Sum of electronic and thermal Free Energies -957.498249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1766 1.5807 -3.3805 4.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0958 -131.7355 -129.5265 13.9025 -1.5782 0.4394

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