GENERAL INFO

Title: 000198985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1122.41754678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2317 1.7961 -1.5069 2.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1954 -138.8390 -146.5787 12.7702 -10.0327 1.2328

JOB |

Energies

Energy Value Units
SCF Done: -1122.41765242 Eh
Zero-point correction 0.392123 Eh
Thermal correction to Energy 0.415249 Eh
Thermal correction to Enthalpy 0.416193 Eh
Thermal correction to Gibbs Free Energy 0.337008 Eh
Sum of electronic and zero-point Energies -1122.025529 Eh
Sum of electronic and thermal Energies -1122.002404 Eh
Sum of electronic and thermal Enthalpies -1122.001459 Eh
Sum of electronic and thermal Free Energies -1122.080645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2640 1.9919 1.2069 2.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8566 -139.6152 -146.2101 -13.8771 -7.6461 -2.5186

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