GENERAL INFO

Title: 000160909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -744.900754150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9273 -0.7005 -0.4496 4.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3771 -70.7718 -90.4454 4.8509 1.2319 0.5688

JOB |

Energies

Energy Value Units
SCF Done: -744.900742294 Eh
Zero-point correction 0.241938 Eh
Thermal correction to Energy 0.256796 Eh
Thermal correction to Enthalpy 0.257740 Eh
Thermal correction to Gibbs Free Energy 0.199754 Eh
Sum of electronic and zero-point Energies -744.658805 Eh
Sum of electronic and thermal Energies -744.643947 Eh
Sum of electronic and thermal Enthalpies -744.643002 Eh
Sum of electronic and thermal Free Energies -744.700989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5826 0.6856 0.0014 4.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5206 -71.2795 -90.5237 -2.8815 0.2875 -0.6035

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