GENERAL INFO

Title: 000037816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 4 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: -1071.75331823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8508 -1.6509 5.5272 5.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1226 -143.6621 -149.1484 2.8199 -4.7335 -0.8379

JOB |

Energies

Energy Value Units
SCF Done: -1071.75335683 Eh
Zero-point correction 0.452074 Eh
Thermal correction to Energy 0.476103 Eh
Thermal correction to Enthalpy 0.477047 Eh
Thermal correction to Gibbs Free Energy 0.396878 Eh
Sum of electronic and zero-point Energies -1071.301283 Eh
Sum of electronic and thermal Energies -1071.277254 Eh
Sum of electronic and thermal Enthalpies -1071.276310 Eh
Sum of electronic and thermal Free Energies -1071.356479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7783 1.9507 5.4389 5.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7281 -143.6968 -149.7537 2.9448 3.0406 0.1983

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