GENERAL INFO

Title: 000036318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 4 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: -839.805282399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4810 7.9405 -2.6202 8.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7473 -124.4329 -113.9206 7.2449 -6.4776 2.4399

JOB |

Energies

Energy Value Units
SCF Done: -839.805169381 Eh
Zero-point correction 0.351059 Eh
Thermal correction to Energy 0.367869 Eh
Thermal correction to Enthalpy 0.368813 Eh
Thermal correction to Gibbs Free Energy 0.307061 Eh
Sum of electronic and zero-point Energies -839.454110 Eh
Sum of electronic and thermal Energies -839.437300 Eh
Sum of electronic and thermal Enthalpies -839.436356 Eh
Sum of electronic and thermal Free Energies -839.498108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2356 -8.3975 -0.7456 8.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6747 -127.1379 -113.1708 8.6130 4.6325 0.7509

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