GENERAL INFO

Title: 000110158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -858.568058724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2146 2.2710 -0.7882 3.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8023 -83.8338 -106.6685 -0.3175 -3.6738 4.6072

JOB |

Energies

Energy Value Units
SCF Done: -858.567985300 Eh
Zero-point correction 0.308514 Eh
Thermal correction to Energy 0.327769 Eh
Thermal correction to Enthalpy 0.328714 Eh
Thermal correction to Gibbs Free Energy 0.257288 Eh
Sum of electronic and zero-point Energies -858.259472 Eh
Sum of electronic and thermal Energies -858.240216 Eh
Sum of electronic and thermal Enthalpies -858.239272 Eh
Sum of electronic and thermal Free Energies -858.310697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0333 -2.2752 -1.0217 3.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1260 -82.8584 -107.3944 -0.6827 4.3400 -1.0977

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