GENERAL INFO

Title: 000299855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187752
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: -974.314815074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3136 -0.0236 0.3113 0.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4650 -135.8236 -101.4026 -1.2790 -10.2198 0.3970

JOB |

Energies

Energy Value Units
SCF Done: -974.314802017 Eh
Zero-point correction 0.298083 Eh
Thermal correction to Energy 0.319222 Eh
Thermal correction to Enthalpy 0.320166 Eh
Thermal correction to Gibbs Free Energy 0.245041 Eh
Sum of electronic and zero-point Energies -974.016719 Eh
Sum of electronic and thermal Energies -973.995580 Eh
Sum of electronic and thermal Enthalpies -973.994636 Eh
Sum of electronic and thermal Free Energies -974.069761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0106 0.3262 -0.2985 0.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8283 -110.2391 -100.5629 1.1947 0.2308 9.8491

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