GENERAL INFO

Title: 000174640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 5 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: -1120.12907232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1127 4.7856 -0.0675 5.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3177 -126.7569 -150.6447 -7.2496 -2.3168 -1.4143

JOB |

Energies

Energy Value Units
SCF Done: -1120.12907381 Eh
Zero-point correction 0.349107 Eh
Thermal correction to Energy 0.371129 Eh
Thermal correction to Enthalpy 0.372073 Eh
Thermal correction to Gibbs Free Energy 0.296485 Eh
Sum of electronic and zero-point Energies -1119.779967 Eh
Sum of electronic and thermal Energies -1119.757945 Eh
Sum of electronic and thermal Enthalpies -1119.757000 Eh
Sum of electronic and thermal Free Energies -1119.832589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1457 -4.7710 0.0637 5.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5972 -126.7242 -150.6345 6.3695 2.4520 -1.2857

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