GENERAL INFO

Title: 000026146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17170
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: -900.534958178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8758 1.7739 -0.8047 2.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8743 -113.5086 -111.6911 0.1193 -8.6576 2.6982

JOB |

Energies

Energy Value Units
SCF Done: -900.534909128 Eh
Zero-point correction 0.332259 Eh
Thermal correction to Energy 0.352187 Eh
Thermal correction to Enthalpy 0.353131 Eh
Thermal correction to Gibbs Free Energy 0.281045 Eh
Sum of electronic and zero-point Energies -900.202650 Eh
Sum of electronic and thermal Energies -900.182722 Eh
Sum of electronic and thermal Enthalpies -900.181778 Eh
Sum of electronic and thermal Free Energies -900.253864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8884 -1.8356 0.6341 2.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7852 -113.7985 -111.7211 -0.4411 8.5674 2.5221

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