GENERAL INFO

Title: 000058559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -955.632920421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9275 -2.1841 1.6231 5.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7937 -98.7544 -128.4070 8.6474 4.1982 4.2640

JOB |

Energies

Energy Value Units
SCF Done: -955.632909528 Eh
Zero-point correction 0.334104 Eh
Thermal correction to Energy 0.355180 Eh
Thermal correction to Enthalpy 0.356124 Eh
Thermal correction to Gibbs Free Energy 0.278854 Eh
Sum of electronic and zero-point Energies -955.298806 Eh
Sum of electronic and thermal Energies -955.277729 Eh
Sum of electronic and thermal Enthalpies -955.276785 Eh
Sum of electronic and thermal Free Energies -955.354056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0000 1.9807 1.6618 5.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2402 -97.7528 -128.7221 7.5810 -3.6716 -3.8665

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