GENERAL INFO

Title: 000288445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184165
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: -974.217548454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8836 -2.4615 -1.4164 6.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2478 -131.7566 -114.6647 -21.7649 5.5130 -8.7943

JOB |

Energies

Energy Value Units
SCF Done: -974.217526424 Eh
Zero-point correction 0.297884 Eh
Thermal correction to Energy 0.317784 Eh
Thermal correction to Enthalpy 0.318728 Eh
Thermal correction to Gibbs Free Energy 0.247223 Eh
Sum of electronic and zero-point Energies -973.919643 Eh
Sum of electronic and thermal Energies -973.899743 Eh
Sum of electronic and thermal Enthalpies -973.898798 Eh
Sum of electronic and thermal Free Energies -973.970303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8946 2.6130 -1.0509 6.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7513 -132.8947 -115.5265 -22.4399 -6.6832 7.3296

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