GENERAL INFO

Title: 000269167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO3
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: -744.559043499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8052 5.7330 0.4679 8.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8077 -82.1817 -96.4734 15.6942 0.7003 2.0517

JOB |

Energies

Energy Value Units
SCF Done: -744.559007778 Eh
Zero-point correction 0.228281 Eh
Thermal correction to Energy 0.243204 Eh
Thermal correction to Enthalpy 0.244148 Eh
Thermal correction to Gibbs Free Energy 0.186839 Eh
Sum of electronic and zero-point Energies -744.330727 Eh
Sum of electronic and thermal Energies -744.315804 Eh
Sum of electronic and thermal Enthalpies -744.314860 Eh
Sum of electronic and thermal Free Energies -744.372169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2224 -7.5105 0.0006 8.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3359 -93.9382 -96.7129 15.4218 -0.0386 0.0645

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