GENERAL INFO

Title: 000034571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 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: -839.987119637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2191 -0.1922 0.3064 0.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2867 -112.4659 -104.2733 10.5961 -18.7622 -7.0628

JOB |

Energies

Energy Value Units
SCF Done: -839.987120292 Eh
Zero-point correction 0.276642 Eh
Thermal correction to Energy 0.294898 Eh
Thermal correction to Enthalpy 0.295842 Eh
Thermal correction to Gibbs Free Energy 0.229071 Eh
Sum of electronic and zero-point Energies -839.710478 Eh
Sum of electronic and thermal Energies -839.692222 Eh
Sum of electronic and thermal Enthalpies -839.691278 Eh
Sum of electronic and thermal Free Energies -839.758049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2095 0.3675 0.0074 0.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4354 -98.9524 -116.5348 -22.1983 -0.0714 0.0027

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