GENERAL INFO

Title: 000030108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21047
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: -783.835285502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2711 -0.3849 4.2497 4.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3899 -87.0874 -108.4606 0.9096 1.5852 -2.9230

JOB |

Energies

Energy Value Units
SCF Done: -783.835254479 Eh
Zero-point correction 0.258132 Eh
Thermal correction to Energy 0.273423 Eh
Thermal correction to Enthalpy 0.274368 Eh
Thermal correction to Gibbs Free Energy 0.214409 Eh
Sum of electronic and zero-point Energies -783.577123 Eh
Sum of electronic and thermal Energies -783.561831 Eh
Sum of electronic and thermal Enthalpies -783.560887 Eh
Sum of electronic and thermal Free Energies -783.620846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1825 -0.4516 -4.2479 4.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2924 -87.0566 -109.2559 -0.8234 2.1928 3.0274

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