GENERAL INFO

Title: 000042697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29725
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: -863.231367218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8230 3.4290 0.7898 4.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6373 -114.8151 -118.5930 -11.7183 5.6758 -2.0310

JOB |

Energies

Energy Value Units
SCF Done: -863.231305618 Eh
Zero-point correction 0.317185 Eh
Thermal correction to Energy 0.336829 Eh
Thermal correction to Enthalpy 0.337773 Eh
Thermal correction to Gibbs Free Energy 0.267157 Eh
Sum of electronic and zero-point Energies -862.914120 Eh
Sum of electronic and thermal Energies -862.894477 Eh
Sum of electronic and thermal Enthalpies -862.893532 Eh
Sum of electronic and thermal Free Energies -862.964148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3100 3.7559 -0.9553 4.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9924 -117.7587 -118.0603 10.7735 6.2716 1.2137

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