GENERAL INFO

Title: 000182513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 1
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: -788.152223915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4099 -3.5658 -0.3348 4.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2570 -109.5100 -119.0277 -4.8349 0.3938 -1.4349

JOB |

Energies

Energy Value Units
SCF Done: -788.152231143 Eh
Zero-point correction 0.314998 Eh
Thermal correction to Energy 0.332849 Eh
Thermal correction to Enthalpy 0.333793 Eh
Thermal correction to Gibbs Free Energy 0.268311 Eh
Sum of electronic and zero-point Energies -787.837233 Eh
Sum of electronic and thermal Energies -787.819382 Eh
Sum of electronic and thermal Enthalpies -787.818438 Eh
Sum of electronic and thermal Free Energies -787.883920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4597 3.5180 0.4549 4.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2084 -109.4072 -119.1319 5.6691 0.0106 -1.1066

Report data Creative Commons License
This HTML file Creative Commons License