GENERAL INFO

Title: 000297431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187112
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: -974.237205590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1960 1.9739 0.1893 2.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1460 -116.9331 -119.9260 3.9030 0.5224 1.4057

JOB |

Energies

Energy Value Units
SCF Done: -974.237223964 Eh
Zero-point correction 0.298875 Eh
Thermal correction to Energy 0.317332 Eh
Thermal correction to Enthalpy 0.318276 Eh
Thermal correction to Gibbs Free Energy 0.251313 Eh
Sum of electronic and zero-point Energies -973.938349 Eh
Sum of electronic and thermal Energies -973.919892 Eh
Sum of electronic and thermal Enthalpies -973.918948 Eh
Sum of electronic and thermal Free Energies -973.985911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2005 1.9589 -0.2886 2.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2526 -116.9509 -119.7940 -3.8230 0.5028 -1.4515

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