GENERAL INFO

Title: 000053695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 5 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: -1084.59329262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9771 -4.0037 -2.3657 5.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2851 -77.8056 -127.9272 6.4961 -11.1534 -2.2320

JOB |

Energies

Energy Value Units
SCF Done: -1084.59325505 Eh
Zero-point correction 0.387146 Eh
Thermal correction to Energy 0.409740 Eh
Thermal correction to Enthalpy 0.410684 Eh
Thermal correction to Gibbs Free Energy 0.332994 Eh
Sum of electronic and zero-point Energies -1084.206110 Eh
Sum of electronic and thermal Energies -1084.183515 Eh
Sum of electronic and thermal Enthalpies -1084.182571 Eh
Sum of electronic and thermal Free Energies -1084.260261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9812 -3.9000 2.4407 4.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0053 -78.3323 -129.3917 -5.4424 -9.4974 3.9564

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