GENERAL INFO

Title: 000030260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -977.872467010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9815 3.9243 -0.2647 4.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6014 -129.2305 -123.2139 -20.3925 -5.5513 0.7453

JOB |

Energies

Energy Value Units
SCF Done: -977.872511063 Eh
Zero-point correction 0.366743 Eh
Thermal correction to Energy 0.387819 Eh
Thermal correction to Enthalpy 0.388763 Eh
Thermal correction to Gibbs Free Energy 0.314307 Eh
Sum of electronic and zero-point Energies -977.505768 Eh
Sum of electronic and thermal Energies -977.484692 Eh
Sum of electronic and thermal Enthalpies -977.483748 Eh
Sum of electronic and thermal Free Energies -977.558204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8545 3.9312 -0.7064 4.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8734 -130.7984 -123.3886 -21.7500 -2.7005 2.1685

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