GENERAL INFO

Title: 000118396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -859.918755310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1922 -2.8141 -1.1442 4.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0905 -111.3885 -111.2399 4.5791 0.8528 -10.7551

JOB |

Energies

Energy Value Units
SCF Done: -859.918726583 Eh
Zero-point correction 0.270089 Eh
Thermal correction to Energy 0.286101 Eh
Thermal correction to Enthalpy 0.287045 Eh
Thermal correction to Gibbs Free Energy 0.226250 Eh
Sum of electronic and zero-point Energies -859.648638 Eh
Sum of electronic and thermal Energies -859.632626 Eh
Sum of electronic and thermal Enthalpies -859.631682 Eh
Sum of electronic and thermal Free Energies -859.692477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1449 -2.8110 1.2751 4.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1695 -109.7469 -113.0796 -4.8343 1.2348 10.9888

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