GENERAL INFO

Title: 000180755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -821.909620854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3495 3.0420 -0.7124 3.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1863 -109.5520 -107.5409 -10.6557 5.3412 0.7623

JOB |

Energies

Energy Value Units
SCF Done: -821.909627318 Eh
Zero-point correction 0.263761 Eh
Thermal correction to Energy 0.279274 Eh
Thermal correction to Enthalpy 0.280218 Eh
Thermal correction to Gibbs Free Energy 0.222264 Eh
Sum of electronic and zero-point Energies -821.645867 Eh
Sum of electronic and thermal Energies -821.630354 Eh
Sum of electronic and thermal Enthalpies -821.629410 Eh
Sum of electronic and thermal Free Energies -821.687363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2655 -3.1320 -0.5832 3.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6247 -110.3602 -107.5826 -9.9033 -4.3360 -0.8854

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