GENERAL INFO

Title: 000170098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 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: -900.127244760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7908 0.2043 1.3213 7.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2692 -126.8954 -117.0461 -4.3689 2.8002 -3.5526

JOB |

Energies

Energy Value Units
SCF Done: -900.127221115 Eh
Zero-point correction 0.300676 Eh
Thermal correction to Energy 0.319668 Eh
Thermal correction to Enthalpy 0.320612 Eh
Thermal correction to Gibbs Free Energy 0.250531 Eh
Sum of electronic and zero-point Energies -899.826545 Eh
Sum of electronic and thermal Energies -899.807553 Eh
Sum of electronic and thermal Enthalpies -899.806609 Eh
Sum of electronic and thermal Free Energies -899.876690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7718 -1.1167 -0.9205 7.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0649 -116.8961 -126.6501 3.9460 -1.6740 3.7683

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