GENERAL INFO

Title: 000207646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123435
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: -900.510172026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1744 -0.6167 -0.6958 2.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0904 -114.4615 -116.6788 1.5774 -10.4193 9.3743

JOB |

Energies

Energy Value Units
SCF Done: -900.510155282 Eh
Zero-point correction 0.332061 Eh
Thermal correction to Energy 0.351901 Eh
Thermal correction to Enthalpy 0.352845 Eh
Thermal correction to Gibbs Free Energy 0.281753 Eh
Sum of electronic and zero-point Energies -900.178094 Eh
Sum of electronic and thermal Energies -900.158255 Eh
Sum of electronic and thermal Enthalpies -900.157310 Eh
Sum of electronic and thermal Free Energies -900.228403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1953 0.3776 -0.7924 2.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5811 -124.3366 -106.9627 9.5160 -3.4048 -4.6886

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