GENERAL INFO

Title: 000045154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28355
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: -746.900742484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8900 -3.4943 -0.6199 4.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9808 -97.2699 -97.6520 -1.9141 -3.5388 -1.6366

JOB |

Energies

Energy Value Units
SCF Done: -746.900725500 Eh
Zero-point correction 0.270163 Eh
Thermal correction to Energy 0.287412 Eh
Thermal correction to Enthalpy 0.288356 Eh
Thermal correction to Gibbs Free Energy 0.219992 Eh
Sum of electronic and zero-point Energies -746.630562 Eh
Sum of electronic and thermal Energies -746.613314 Eh
Sum of electronic and thermal Enthalpies -746.612370 Eh
Sum of electronic and thermal Free Energies -746.680733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9026 3.4272 0.8959 4.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8033 -96.9306 -98.2220 0.7527 2.9124 -1.9136

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