GENERAL INFO

Title: 000055855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -881.468121966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5535 -0.1650 1.0815 1.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3633 -128.6161 -119.1208 5.7231 -0.3604 -4.5321

JOB |

Energies

Energy Value Units
SCF Done: -881.468136770 Eh
Zero-point correction 0.340876 Eh
Thermal correction to Energy 0.358854 Eh
Thermal correction to Enthalpy 0.359798 Eh
Thermal correction to Gibbs Free Energy 0.295556 Eh
Sum of electronic and zero-point Energies -881.127261 Eh
Sum of electronic and thermal Energies -881.109283 Eh
Sum of electronic and thermal Enthalpies -881.108339 Eh
Sum of electronic and thermal Free Energies -881.172581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5542 0.1513 -1.0833 1.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7866 -128.1300 -119.2534 -7.1286 0.0520 -4.5838

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