GENERAL INFO

Title: 000285610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO3
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: -821.901018801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7921 -2.7905 -0.0599 2.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2337 -108.0042 -107.5418 12.5534 -2.6906 -3.2818

JOB |

Energies

Energy Value Units
SCF Done: -821.901045752 Eh
Zero-point correction 0.262674 Eh
Thermal correction to Energy 0.279255 Eh
Thermal correction to Enthalpy 0.280199 Eh
Thermal correction to Gibbs Free Energy 0.216749 Eh
Sum of electronic and zero-point Energies -821.638372 Eh
Sum of electronic and thermal Energies -821.621791 Eh
Sum of electronic and thermal Enthalpies -821.620847 Eh
Sum of electronic and thermal Free Energies -821.684297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8170 2.7794 0.1592 2.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1090 -107.9526 -107.8405 -12.2537 2.2416 -3.3472

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