GENERAL INFO

Title: 000106253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 4 O 2
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: -1064.70280261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7023 -1.0112 -3.1322 4.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4561 -124.6441 -140.0702 -4.3468 0.4977 1.1309

JOB |

Energies

Energy Value Units
SCF Done: -1064.70273764 Eh
Zero-point correction 0.325774 Eh
Thermal correction to Energy 0.346965 Eh
Thermal correction to Enthalpy 0.347909 Eh
Thermal correction to Gibbs Free Energy 0.274082 Eh
Sum of electronic and zero-point Energies -1064.376964 Eh
Sum of electronic and thermal Energies -1064.355773 Eh
Sum of electronic and thermal Enthalpies -1064.354829 Eh
Sum of electronic and thermal Free Energies -1064.428655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8089 1.4740 2.8026 4.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6147 -125.1938 -139.6512 3.8688 -1.4927 -2.0615

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