GENERAL INFO

Title: 000274705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO4
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: -1087.30673800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0307 -2.2032 -1.2497 2.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5243 -109.1876 -146.9948 1.7197 0.7134 -6.8405

JOB |

Energies

Energy Value Units
SCF Done: -1087.30678287 Eh
Zero-point correction 0.292953 Eh
Thermal correction to Energy 0.314315 Eh
Thermal correction to Enthalpy 0.315259 Eh
Thermal correction to Gibbs Free Energy 0.240516 Eh
Sum of electronic and zero-point Energies -1087.013830 Eh
Sum of electronic and thermal Energies -1086.992468 Eh
Sum of electronic and thermal Enthalpies -1086.991524 Eh
Sum of electronic and thermal Free Energies -1087.066267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3719 2.2974 -1.4351 2.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5126 -113.9436 -147.3816 7.4402 2.6524 3.0374

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