GENERAL INFO

Title: 000280000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO3
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: -783.845985528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1476 -2.9563 0.6226 3.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2338 -105.3557 -94.2417 -0.6952 -1.5049 5.4306

JOB |

Energies

Energy Value Units
SCF Done: -783.845985822 Eh
Zero-point correction 0.256843 Eh
Thermal correction to Energy 0.271689 Eh
Thermal correction to Enthalpy 0.272633 Eh
Thermal correction to Gibbs Free Energy 0.214830 Eh
Sum of electronic and zero-point Energies -783.589143 Eh
Sum of electronic and thermal Energies -783.574297 Eh
Sum of electronic and thermal Enthalpies -783.573352 Eh
Sum of electronic and thermal Free Energies -783.631156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1005 2.9882 -0.4596 3.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1759 -106.1153 -93.7643 0.7565 1.5283 4.8246

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