GENERAL INFO

Title: 000049710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -940.535383727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4647 2.2151 -0.5070 2.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9550 -131.6355 -123.4713 1.9308 3.3654 -3.4153

JOB |

Energies

Energy Value Units
SCF Done: -940.535399780 Eh
Zero-point correction 0.353160 Eh
Thermal correction to Energy 0.373963 Eh
Thermal correction to Enthalpy 0.374907 Eh
Thermal correction to Gibbs Free Energy 0.298474 Eh
Sum of electronic and zero-point Energies -940.182240 Eh
Sum of electronic and thermal Energies -940.161437 Eh
Sum of electronic and thermal Enthalpies -940.160493 Eh
Sum of electronic and thermal Free Energies -940.236926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2217 2.2187 -0.6400 2.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0444 -131.0726 -123.3538 3.0266 3.3598 -3.1476

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