GENERAL INFO

Title: 000201890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 3 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: -861.771309989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5194 0.1720 -0.4271 2.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2933 -107.8710 -118.8724 1.9059 -1.1974 1.3264

JOB |

Energies

Energy Value Units
SCF Done: -861.771222815 Eh
Zero-point correction 0.363228 Eh
Thermal correction to Energy 0.383787 Eh
Thermal correction to Enthalpy 0.384731 Eh
Thermal correction to Gibbs Free Energy 0.310479 Eh
Sum of electronic and zero-point Energies -861.407995 Eh
Sum of electronic and thermal Energies -861.387436 Eh
Sum of electronic and thermal Enthalpies -861.386492 Eh
Sum of electronic and thermal Free Energies -861.460744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2945 -1.1142 -0.2406 2.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6653 -113.5167 -118.8645 7.4841 -0.0131 2.4079

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