GENERAL INFO

Title: 000082067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -783.811766430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5742 0.4786 -0.2151 0.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2300 -74.2166 -98.4373 -7.4732 -2.0402 2.7906

JOB |

Energies

Energy Value Units
SCF Done: -783.811715867 Eh
Zero-point correction 0.254828 Eh
Thermal correction to Energy 0.272041 Eh
Thermal correction to Enthalpy 0.272985 Eh
Thermal correction to Gibbs Free Energy 0.208139 Eh
Sum of electronic and zero-point Energies -783.556888 Eh
Sum of electronic and thermal Energies -783.539675 Eh
Sum of electronic and thermal Enthalpies -783.538731 Eh
Sum of electronic and thermal Free Energies -783.603577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6963 -0.2876 0.1935 0.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4572 -73.0701 -98.5427 -3.9082 1.4762 3.3621

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