GENERAL INFO

Title: 000159032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96698
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: -863.263870536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4014 0.3571 -3.3409 4.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5075 -106.5648 -127.2888 -3.0024 11.2782 5.5758

JOB |

Energies

Energy Value Units
SCF Done: -863.263867133 Eh
Zero-point correction 0.320612 Eh
Thermal correction to Energy 0.338534 Eh
Thermal correction to Enthalpy 0.339478 Eh
Thermal correction to Gibbs Free Energy 0.273207 Eh
Sum of electronic and zero-point Energies -862.943255 Eh
Sum of electronic and thermal Energies -862.925333 Eh
Sum of electronic and thermal Enthalpies -862.924389 Eh
Sum of electronic and thermal Free Energies -862.990660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4278 0.3483 -3.3227 4.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1128 -106.3296 -128.0241 -2.8198 9.7497 5.2658

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