GENERAL INFO

Title: 000239939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152869
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: -974.243939721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8324 -0.2363 -1.2815 2.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4565 -116.1448 -126.0575 3.2278 9.3835 7.2469

JOB |

Energies

Energy Value Units
SCF Done: -974.243922935 Eh
Zero-point correction 0.298079 Eh
Thermal correction to Energy 0.318153 Eh
Thermal correction to Enthalpy 0.319097 Eh
Thermal correction to Gibbs Free Energy 0.244852 Eh
Sum of electronic and zero-point Energies -973.945844 Eh
Sum of electronic and thermal Energies -973.925770 Eh
Sum of electronic and thermal Enthalpies -973.924826 Eh
Sum of electronic and thermal Free Energies -973.999071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8241 0.7577 1.0748 2.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3352 -113.0355 -128.9003 -6.7524 -8.3116 -0.6785

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