GENERAL INFO

Title: 000104600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 5
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: -1104.79963993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3906 1.5082 -1.5266 2.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6678 -132.0235 -138.1180 5.2171 -2.3283 -3.6624

JOB |

Energies

Energy Value Units
SCF Done: -1104.79963472 Eh
Zero-point correction 0.319483 Eh
Thermal correction to Energy 0.341033 Eh
Thermal correction to Enthalpy 0.341978 Eh
Thermal correction to Gibbs Free Energy 0.265658 Eh
Sum of electronic and zero-point Energies -1104.480151 Eh
Sum of electronic and thermal Energies -1104.458601 Eh
Sum of electronic and thermal Enthalpies -1104.457657 Eh
Sum of electronic and thermal Free Energies -1104.533977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4248 1.5373 -1.4648 2.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7608 -132.2307 -138.3135 4.9706 -2.1020 -3.2815

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