GENERAL INFO

Title: 000258015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO3
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: -897.866906411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2947 2.2598 1.1176 6.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5319 -108.2430 -118.6870 5.0956 1.3841 0.2080

JOB |

Energies

Energy Value Units
SCF Done: -897.866905374 Eh
Zero-point correction 0.270810 Eh
Thermal correction to Energy 0.289282 Eh
Thermal correction to Enthalpy 0.290226 Eh
Thermal correction to Gibbs Free Energy 0.220429 Eh
Sum of electronic and zero-point Energies -897.596095 Eh
Sum of electronic and thermal Energies -897.577623 Eh
Sum of electronic and thermal Enthalpies -897.576679 Eh
Sum of electronic and thermal Free Energies -897.646476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3041 -2.3073 0.9536 6.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4889 -108.3507 -118.6478 5.5509 -0.2829 -0.4346

Report data Creative Commons License
This HTML file Creative Commons License