GENERAL INFO

Title: 000284946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179534
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: -974.103855940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3071 -1.4059 -0.6447 1.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7977 -109.7632 -129.4886 -17.4674 -6.3136 8.5703

JOB |

Energies

Energy Value Units
SCF Done: -974.103821200 Eh
Zero-point correction 0.284008 Eh
Thermal correction to Energy 0.303387 Eh
Thermal correction to Enthalpy 0.304331 Eh
Thermal correction to Gibbs Free Energy 0.233911 Eh
Sum of electronic and zero-point Energies -973.819813 Eh
Sum of electronic and thermal Energies -973.800434 Eh
Sum of electronic and thermal Enthalpies -973.799490 Eh
Sum of electronic and thermal Free Energies -973.869910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2611 -1.5536 0.0629 1.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6153 -107.5802 -132.6702 18.2797 0.2251 0.1783

Report data Creative Commons License
This HTML file Creative Commons License