GENERAL INFO

Title: 000032523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -863.239523050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3151 -1.7614 -0.3150 2.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9103 -114.8889 -118.5790 0.0523 1.2579 0.0417

JOB |

Energies

Energy Value Units
SCF Done: -863.239596990 Eh
Zero-point correction 0.320564 Eh
Thermal correction to Energy 0.338487 Eh
Thermal correction to Enthalpy 0.339431 Eh
Thermal correction to Gibbs Free Energy 0.275650 Eh
Sum of electronic and zero-point Energies -862.919033 Eh
Sum of electronic and thermal Energies -862.901110 Eh
Sum of electronic and thermal Enthalpies -862.900166 Eh
Sum of electronic and thermal Free Energies -862.963947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2082 1.9068 -0.2150 2.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9663 -114.6528 -118.6600 1.7617 -0.1937 0.1412

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