GENERAL INFO

Title: 000269186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO3
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: -783.771590756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1851 0.3650 -1.1994 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1850 -98.9782 -102.5195 3.6162 2.3283 4.1791

JOB |

Energies

Energy Value Units
SCF Done: -783.771540225 Eh
Zero-point correction 0.254040 Eh
Thermal correction to Energy 0.270879 Eh
Thermal correction to Enthalpy 0.271823 Eh
Thermal correction to Gibbs Free Energy 0.210092 Eh
Sum of electronic and zero-point Energies -783.517500 Eh
Sum of electronic and thermal Energies -783.500661 Eh
Sum of electronic and thermal Enthalpies -783.499717 Eh
Sum of electronic and thermal Free Energies -783.561448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1863 -0.0450 1.2516 2.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6622 -99.4571 -102.7973 -0.2244 -2.3607 3.7133

Report data Creative Commons License
This HTML file Creative Commons License