GENERAL INFO

Title: 000187470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -864.498480377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2425 -1.1699 1.7672 3.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5427 -117.2111 -122.7361 -5.4183 -6.0316 0.1379

JOB |

Energies

Energy Value Units
SCF Done: -864.498314675 Eh
Zero-point correction 0.342148 Eh
Thermal correction to Energy 0.361130 Eh
Thermal correction to Enthalpy 0.362074 Eh
Thermal correction to Gibbs Free Energy 0.290933 Eh
Sum of electronic and zero-point Energies -864.156167 Eh
Sum of electronic and thermal Energies -864.137185 Eh
Sum of electronic and thermal Enthalpies -864.136241 Eh
Sum of electronic and thermal Free Energies -864.207382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1442 1.6156 -1.5208 3.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1239 -117.9938 -122.4060 3.6142 6.7286 0.7365

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