GENERAL INFO

Title: 000042666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29755
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: -783.841998970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1906 -1.5634 -1.6956 2.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7982 -108.8480 -100.8229 -16.2330 0.0513 0.5649

JOB |

Energies

Energy Value Units
SCF Done: -783.841989976 Eh
Zero-point correction 0.255908 Eh
Thermal correction to Energy 0.271952 Eh
Thermal correction to Enthalpy 0.272896 Eh
Thermal correction to Gibbs Free Energy 0.210867 Eh
Sum of electronic and zero-point Energies -783.586082 Eh
Sum of electronic and thermal Energies -783.570038 Eh
Sum of electronic and thermal Enthalpies -783.569094 Eh
Sum of electronic and thermal Free Energies -783.631123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1365 -1.6654 1.6005 2.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0954 -109.4743 -101.2619 15.2785 1.5293 -0.6646

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