GENERAL INFO

Title: 000271591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO4
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: -1049.28514789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8520 3.4672 1.3962 4.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4722 -135.4578 -137.6460 -2.6478 14.4399 2.3468

JOB |

Energies

Energy Value Units
SCF Done: -1049.28525651 Eh
Zero-point correction 0.288459 Eh
Thermal correction to Energy 0.308051 Eh
Thermal correction to Enthalpy 0.308995 Eh
Thermal correction to Gibbs Free Energy 0.238392 Eh
Sum of electronic and zero-point Energies -1048.996798 Eh
Sum of electronic and thermal Energies -1048.977205 Eh
Sum of electronic and thermal Enthalpies -1048.976261 Eh
Sum of electronic and thermal Free Energies -1049.046864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6664 -3.0673 2.2840 4.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7027 -137.6832 -135.2911 -6.4198 -13.4315 -2.6559

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