GENERAL INFO

Title: 000033484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 4
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: -938.571354798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4425 -2.4931 0.5490 5.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0183 -101.1777 -121.8514 -5.9859 1.5854 -7.7662

JOB |

Energies

Energy Value Units
SCF Done: -938.571364076 Eh
Zero-point correction 0.334725 Eh
Thermal correction to Energy 0.356899 Eh
Thermal correction to Enthalpy 0.357843 Eh
Thermal correction to Gibbs Free Energy 0.280806 Eh
Sum of electronic and zero-point Energies -938.236640 Eh
Sum of electronic and thermal Energies -938.214465 Eh
Sum of electronic and thermal Enthalpies -938.213521 Eh
Sum of electronic and thermal Free Energies -938.290559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4045 -2.5809 -0.4391 5.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2446 -98.5462 -124.4431 -6.6563 -0.9592 0.3346

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