GENERAL INFO

Title: 000213320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO4
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: -974.253804082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3024 2.9107 -0.2468 4.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6190 -120.1636 -125.2374 0.4065 2.0615 -3.1010

JOB |

Energies

Energy Value Units
SCF Done: -974.253787637 Eh
Zero-point correction 0.299904 Eh
Thermal correction to Energy 0.318232 Eh
Thermal correction to Enthalpy 0.319176 Eh
Thermal correction to Gibbs Free Energy 0.248698 Eh
Sum of electronic and zero-point Energies -973.953884 Eh
Sum of electronic and thermal Energies -973.935556 Eh
Sum of electronic and thermal Enthalpies -973.934612 Eh
Sum of electronic and thermal Free Energies -974.005090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2976 2.9259 -0.0518 4.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7345 -120.0600 -125.5444 0.5818 1.9754 -2.9275

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