GENERAL INFO

Title: 000139761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4 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: -950.640323092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1814 -5.3231 -1.5710 7.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3109 -126.8001 -124.6132 0.0485 -8.2927 9.1968

JOB |

Energies

Energy Value Units
SCF Done: -950.640326638 Eh
Zero-point correction 0.311011 Eh
Thermal correction to Energy 0.330656 Eh
Thermal correction to Enthalpy 0.331600 Eh
Thermal correction to Gibbs Free Energy 0.263781 Eh
Sum of electronic and zero-point Energies -950.329316 Eh
Sum of electronic and thermal Energies -950.309671 Eh
Sum of electronic and thermal Enthalpies -950.308727 Eh
Sum of electronic and thermal Free Energies -950.376546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1381 5.3645 -1.5726 7.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1678 -127.1633 -124.7012 -0.1157 8.2623 -9.1443

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