GENERAL INFO

Title: 000050715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32744
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: -957.804963617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2037 3.5304 2.5385 4.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3409 -121.8169 -135.0300 26.2135 4.0092 2.1760

JOB |

Energies

Energy Value Units
SCF Done: -957.804981879 Eh
Zero-point correction 0.363914 Eh
Thermal correction to Energy 0.385751 Eh
Thermal correction to Enthalpy 0.386695 Eh
Thermal correction to Gibbs Free Energy 0.308152 Eh
Sum of electronic and zero-point Energies -957.441068 Eh
Sum of electronic and thermal Energies -957.419231 Eh
Sum of electronic and thermal Enthalpies -957.418287 Eh
Sum of electronic and thermal Free Energies -957.496830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3441 -3.4505 2.5230 4.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5573 -123.2926 -135.0472 25.0306 -3.6919 -1.9715

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