GENERAL INFO

Title: 000056388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -900.500322018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3026 -5.4997 0.7591 6.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6930 -109.8262 -114.9345 -12.9534 2.2065 -0.8254

JOB |

Energies

Energy Value Units
SCF Done: -900.500307624 Eh
Zero-point correction 0.327577 Eh
Thermal correction to Energy 0.349730 Eh
Thermal correction to Enthalpy 0.350674 Eh
Thermal correction to Gibbs Free Energy 0.273253 Eh
Sum of electronic and zero-point Energies -900.172731 Eh
Sum of electronic and thermal Energies -900.150578 Eh
Sum of electronic and thermal Enthalpies -900.149633 Eh
Sum of electronic and thermal Free Energies -900.227055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4734 -5.0266 2.0975 6.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9899 -111.3627 -115.4943 -11.2009 4.2564 -0.2468

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