GENERAL INFO

Title: 000091815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 3
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: -820.703630310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7646 2.2764 -3.0383 4.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4971 -106.6786 -105.5691 -7.3681 9.2448 -5.3351

JOB |

Energies

Energy Value Units
SCF Done: -820.703616772 Eh
Zero-point correction 0.238922 Eh
Thermal correction to Energy 0.254295 Eh
Thermal correction to Enthalpy 0.255240 Eh
Thermal correction to Gibbs Free Energy 0.194962 Eh
Sum of electronic and zero-point Energies -820.464695 Eh
Sum of electronic and thermal Energies -820.449321 Eh
Sum of electronic and thermal Enthalpies -820.448377 Eh
Sum of electronic and thermal Free Energies -820.508655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7368 -3.8089 -0.0479 4.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7945 -99.9135 -111.4018 -12.1631 -0.6122 -0.4940

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