GENERAL INFO

Title: 000147489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -821.880730257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6305 -6.1813 0.1506 7.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0201 -104.8994 -106.2311 15.6413 0.7983 -1.2855

JOB |

Energies

Energy Value Units
SCF Done: -821.880740348 Eh
Zero-point correction 0.260834 Eh
Thermal correction to Energy 0.277900 Eh
Thermal correction to Enthalpy 0.278844 Eh
Thermal correction to Gibbs Free Energy 0.216586 Eh
Sum of electronic and zero-point Energies -821.619906 Eh
Sum of electronic and thermal Energies -821.602840 Eh
Sum of electronic and thermal Enthalpies -821.601896 Eh
Sum of electronic and thermal Free Energies -821.664155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5351 6.2302 -0.3142 7.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3303 -106.1928 -106.1691 -15.5998 -0.3467 -1.2340

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