GENERAL INFO

Title: 000256585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO4
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: -973.086533723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1786 3.2387 1.4271 3.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9832 -115.6795 -129.9969 4.7976 -2.3581 8.0962

JOB |

Energies

Energy Value Units
SCF Done: -973.086535453 Eh
Zero-point correction 0.278163 Eh
Thermal correction to Energy 0.295751 Eh
Thermal correction to Enthalpy 0.296695 Eh
Thermal correction to Gibbs Free Energy 0.231417 Eh
Sum of electronic and zero-point Energies -972.808373 Eh
Sum of electronic and thermal Energies -972.790785 Eh
Sum of electronic and thermal Enthalpies -972.789840 Eh
Sum of electronic and thermal Free Energies -972.855118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2097 3.3758 1.0570 3.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7294 -113.4427 -131.9197 -4.4862 -4.1456 6.3389

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