GENERAL INFO

Title: 000276824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO3
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: -974.100660321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8577 2.7531 -1.2205 5.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7539 -128.9566 -127.4945 -1.1418 3.0417 -3.4492

JOB |

Energies

Energy Value Units
SCF Done: -974.100698815 Eh
Zero-point correction 0.285703 Eh
Thermal correction to Energy 0.304318 Eh
Thermal correction to Enthalpy 0.305263 Eh
Thermal correction to Gibbs Free Energy 0.235156 Eh
Sum of electronic and zero-point Energies -973.814996 Eh
Sum of electronic and thermal Energies -973.796380 Eh
Sum of electronic and thermal Enthalpies -973.795436 Eh
Sum of electronic and thermal Free Energies -973.865543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8691 2.9807 0.2601 5.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2064 -126.4572 -130.3765 -2.5067 2.3588 -2.7769

Report data Creative Commons License
This HTML file Creative Commons License