GENERAL INFO

Title: 000051051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1064.81953074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5003 -1.7198 1.2709 2.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2120 -127.3367 -148.1880 13.6311 1.1592 -0.3795

JOB |

Energies

Energy Value Units
SCF Done: -1064.81949738 Eh
Zero-point correction 0.331956 Eh
Thermal correction to Energy 0.352857 Eh
Thermal correction to Enthalpy 0.353801 Eh
Thermal correction to Gibbs Free Energy 0.275964 Eh
Sum of electronic and zero-point Energies -1064.487541 Eh
Sum of electronic and thermal Energies -1064.466641 Eh
Sum of electronic and thermal Enthalpies -1064.465697 Eh
Sum of electronic and thermal Free Energies -1064.543534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4396 -1.5234 -1.5179 2.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3330 -127.8372 -147.8104 -13.6934 0.6354 2.3718

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