GENERAL INFO

Title: 000177511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -824.005007390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1045 -1.4375 -0.3237 2.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1230 -97.3521 -118.4119 -12.3885 -2.7626 7.2508

JOB |

Energies

Energy Value Units
SCF Done: -824.004992936 Eh
Zero-point correction 0.292822 Eh
Thermal correction to Energy 0.309400 Eh
Thermal correction to Enthalpy 0.310345 Eh
Thermal correction to Gibbs Free Energy 0.248117 Eh
Sum of electronic and zero-point Energies -823.712170 Eh
Sum of electronic and thermal Energies -823.695592 Eh
Sum of electronic and thermal Enthalpies -823.694648 Eh
Sum of electronic and thermal Free Energies -823.756876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1342 1.3826 0.3670 2.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3356 -96.9520 -118.4085 12.0533 2.6308 7.2315

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