GENERAL INFO

Title: 000028776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -918.829806508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3393 4.0139 -2.4513 5.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9371 -116.8570 -125.0452 -1.4099 -9.0271 -2.1009

JOB |

Energies

Energy Value Units
SCF Done: -918.829817144 Eh
Zero-point correction 0.349330 Eh
Thermal correction to Energy 0.371562 Eh
Thermal correction to Enthalpy 0.372506 Eh
Thermal correction to Gibbs Free Energy 0.294771 Eh
Sum of electronic and zero-point Energies -918.480487 Eh
Sum of electronic and thermal Energies -918.458256 Eh
Sum of electronic and thermal Enthalpies -918.457311 Eh
Sum of electronic and thermal Free Energies -918.535046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3970 -4.1692 -2.1135 5.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0312 -117.2828 -125.3488 -0.5210 8.9489 1.5394

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