GENERAL INFO

Title: 000182250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115036
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: -864.449460367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3094 1.3528 0.1669 1.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4626 -113.6878 -118.2442 0.3318 3.0836 -1.9005

JOB |

Energies

Energy Value Units
SCF Done: -864.449540902 Eh
Zero-point correction 0.344605 Eh
Thermal correction to Energy 0.362485 Eh
Thermal correction to Enthalpy 0.363429 Eh
Thermal correction to Gibbs Free Energy 0.298548 Eh
Sum of electronic and zero-point Energies -864.104936 Eh
Sum of electronic and thermal Energies -864.087056 Eh
Sum of electronic and thermal Enthalpies -864.086112 Eh
Sum of electronic and thermal Free Energies -864.150993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1705 -1.3476 0.3318 1.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2401 -113.1930 -118.9139 0.4819 -2.9094 1.0013

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