GENERAL INFO

Title: 000086104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1065.82939350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8360 4.1482 -0.9103 9.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6602 -144.7147 -147.9612 -6.2528 -9.2309 -3.4175

JOB |

Energies

Energy Value Units
SCF Done: -1065.82939557 Eh
Zero-point correction 0.344961 Eh
Thermal correction to Energy 0.370696 Eh
Thermal correction to Enthalpy 0.371640 Eh
Thermal correction to Gibbs Free Energy 0.282767 Eh
Sum of electronic and zero-point Energies -1065.484435 Eh
Sum of electronic and thermal Energies -1065.458700 Eh
Sum of electronic and thermal Enthalpies -1065.457755 Eh
Sum of electronic and thermal Free Energies -1065.546629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8536 -0.9204 4.1078 9.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5494 -146.1303 -145.9585 6.3433 4.4768 -3.4248

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