GENERAL INFO

Title: 000112986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 3
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: -1085.85127258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6420 3.6098 0.6652 3.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9134 -132.3132 -148.4681 -6.1846 -7.5639 0.6728

JOB |

Energies

Energy Value Units
SCF Done: -1085.85131269 Eh
Zero-point correction 0.336833 Eh
Thermal correction to Energy 0.360182 Eh
Thermal correction to Enthalpy 0.361126 Eh
Thermal correction to Gibbs Free Energy 0.279899 Eh
Sum of electronic and zero-point Energies -1085.514480 Eh
Sum of electronic and thermal Energies -1085.491131 Eh
Sum of electronic and thermal Enthalpies -1085.490187 Eh
Sum of electronic and thermal Free Energies -1085.571413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5709 3.4844 -1.1903 3.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4370 -132.7763 -147.7224 4.5160 -8.2539 -3.3283

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