GENERAL INFO

Title: 000039642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 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: -766.107190068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0364 -1.0956 -3.9431 4.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2945 -95.2395 -115.0227 -1.0429 -3.7446 5.2242

JOB |

Energies

Energy Value Units
SCF Done: -766.107147267 Eh
Zero-point correction 0.298343 Eh
Thermal correction to Energy 0.315590 Eh
Thermal correction to Enthalpy 0.316534 Eh
Thermal correction to Gibbs Free Energy 0.249728 Eh
Sum of electronic and zero-point Energies -765.808804 Eh
Sum of electronic and thermal Energies -765.791557 Eh
Sum of electronic and thermal Enthalpies -765.790613 Eh
Sum of electronic and thermal Free Energies -765.857419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1915 -2.0234 -3.5522 4.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1057 -93.6992 -116.8113 -1.2314 -2.3192 -0.0451

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