GENERAL INFO

Title: 000041280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1086.57650473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2539 -1.3390 -4.7463 7.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9240 -145.2039 -147.6880 -4.2602 -1.1149 6.3048

JOB |

Energies

Energy Value Units
SCF Done: -1086.57643287 Eh
Zero-point correction 0.416449 Eh
Thermal correction to Energy 0.440413 Eh
Thermal correction to Enthalpy 0.441357 Eh
Thermal correction to Gibbs Free Energy 0.357779 Eh
Sum of electronic and zero-point Energies -1086.159984 Eh
Sum of electronic and thermal Energies -1086.136020 Eh
Sum of electronic and thermal Enthalpies -1086.135076 Eh
Sum of electronic and thermal Free Energies -1086.218654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2436 3.9035 -3.0325 7.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4619 -139.9648 -152.6473 -4.6742 -2.7113 -0.4427

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