GENERAL INFO

Title: 000144877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -746.975283076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7851 6.4128 -0.0711 6.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8057 -95.4993 -95.2590 -6.4729 0.1849 0.3593

JOB |

Energies

Energy Value Units
SCF Done: -746.975274262 Eh
Zero-point correction 0.268847 Eh
Thermal correction to Energy 0.286591 Eh
Thermal correction to Enthalpy 0.287536 Eh
Thermal correction to Gibbs Free Energy 0.221310 Eh
Sum of electronic and zero-point Energies -746.706427 Eh
Sum of electronic and thermal Energies -746.688683 Eh
Sum of electronic and thermal Enthalpies -746.687739 Eh
Sum of electronic and thermal Free Energies -746.753964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8354 -6.3991 -0.0012 6.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0297 -95.5616 -95.2474 6.7463 0.1745 0.0316

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