GENERAL INFO

Title: 000004938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -1028.20870063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8303 2.1934 3.4446 5.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2784 -131.5687 -132.0662 9.8170 -19.9040 4.2514

JOB |

Energies

Energy Value Units
SCF Done: -1028.20868295 Eh
Zero-point correction 0.359785 Eh
Thermal correction to Energy 0.383458 Eh
Thermal correction to Enthalpy 0.384402 Eh
Thermal correction to Gibbs Free Energy 0.302289 Eh
Sum of electronic and zero-point Energies -1027.848897 Eh
Sum of electronic and thermal Energies -1027.825225 Eh
Sum of electronic and thermal Enthalpies -1027.824281 Eh
Sum of electronic and thermal Free Energies -1027.906394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7985 2.0827 3.5472 5.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2216 -132.2289 -132.4541 10.1292 -19.3857 4.0960

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