GENERAL INFO

Title: 000039816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26020
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: -977.868016748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6145 -1.3805 -0.1446 1.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1139 -123.8988 -125.8106 -8.8938 2.0887 -2.7720

JOB |

Energies

Energy Value Units
SCF Done: -977.868004930 Eh
Zero-point correction 0.363763 Eh
Thermal correction to Energy 0.385168 Eh
Thermal correction to Enthalpy 0.386112 Eh
Thermal correction to Gibbs Free Energy 0.311482 Eh
Sum of electronic and zero-point Energies -977.504242 Eh
Sum of electronic and thermal Energies -977.482837 Eh
Sum of electronic and thermal Enthalpies -977.481893 Eh
Sum of electronic and thermal Free Energies -977.556523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6703 1.3565 0.1324 1.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2261 -123.8480 -125.5390 -9.0213 -2.1666 2.2861

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