GENERAL INFO

Title: 000097805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -745.773823882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8928 -2.1027 -1.8502 3.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1816 -78.2096 -101.1444 -0.4232 5.5754 -8.9641

JOB |

Energies

Energy Value Units
SCF Done: -745.773783553 Eh
Zero-point correction 0.249092 Eh
Thermal correction to Energy 0.265721 Eh
Thermal correction to Enthalpy 0.266665 Eh
Thermal correction to Gibbs Free Energy 0.201632 Eh
Sum of electronic and zero-point Energies -745.524691 Eh
Sum of electronic and thermal Energies -745.508063 Eh
Sum of electronic and thermal Enthalpies -745.507118 Eh
Sum of electronic and thermal Free Energies -745.572152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4510 1.3940 1.8647 3.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9896 -80.2200 -101.3355 5.6467 -7.9870 -6.7166

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