GENERAL INFO

Title: 000286293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178636
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: -974.295210626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7159 -1.5556 -4.7554 5.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2882 -121.3642 -114.9488 -0.4158 8.9777 -1.3166

JOB |

Energies

Energy Value Units
SCF Done: -974.295148465 Eh
Zero-point correction 0.300408 Eh
Thermal correction to Energy 0.319207 Eh
Thermal correction to Enthalpy 0.320151 Eh
Thermal correction to Gibbs Free Energy 0.250537 Eh
Sum of electronic and zero-point Energies -973.994741 Eh
Sum of electronic and thermal Energies -973.975942 Eh
Sum of electronic and thermal Enthalpies -973.974998 Eh
Sum of electronic and thermal Free Energies -974.044612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7322 -0.1633 4.9922 5.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3256 -120.1637 -116.4349 2.9419 8.3564 2.8376

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