GENERAL INFO

Title: 000150039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 4 O 3
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: -1141.02468701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6871 1.2711 1.8476 2.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5180 -140.4326 -153.6625 -11.4414 -5.8630 0.7647

JOB |

Energies

Energy Value Units
SCF Done: -1141.02466656 Eh
Zero-point correction 0.355272 Eh
Thermal correction to Energy 0.378185 Eh
Thermal correction to Enthalpy 0.379129 Eh
Thermal correction to Gibbs Free Energy 0.300242 Eh
Sum of electronic and zero-point Energies -1140.669395 Eh
Sum of electronic and thermal Energies -1140.646482 Eh
Sum of electronic and thermal Enthalpies -1140.645537 Eh
Sum of electronic and thermal Free Energies -1140.724424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3392 1.0950 -1.5843 2.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1938 -148.7832 -153.3456 4.2706 -2.4790 2.8138

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