GENERAL INFO

Title: 000049457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1093.22311572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9867 -0.4224 2.0617 2.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2195 -127.1170 -142.5458 -29.3179 -0.4333 8.2289

JOB |

Energies

Energy Value Units
SCF Done: -1093.22313299 Eh
Zero-point correction 0.406456 Eh
Thermal correction to Energy 0.429546 Eh
Thermal correction to Enthalpy 0.430490 Eh
Thermal correction to Gibbs Free Energy 0.353334 Eh
Sum of electronic and zero-point Energies -1092.816676 Eh
Sum of electronic and thermal Energies -1092.793587 Eh
Sum of electronic and thermal Enthalpies -1092.792643 Eh
Sum of electronic and thermal Free Energies -1092.869799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8031 0.2692 -2.2482 2.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1857 -126.2869 -143.7975 30.1820 -0.1728 4.2646

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