GENERAL INFO

Title: 000031658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20042
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: -746.904191158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3724 1.8950 -0.4241 3.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8364 -91.1745 -98.4438 -17.3960 0.8231 -1.3251

JOB |

Energies

Energy Value Units
SCF Done: -746.904189803 Eh
Zero-point correction 0.269859 Eh
Thermal correction to Energy 0.287435 Eh
Thermal correction to Enthalpy 0.288379 Eh
Thermal correction to Gibbs Free Energy 0.222261 Eh
Sum of electronic and zero-point Energies -746.634331 Eh
Sum of electronic and thermal Energies -746.616755 Eh
Sum of electronic and thermal Enthalpies -746.615810 Eh
Sum of electronic and thermal Free Energies -746.681929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3489 1.9716 -0.0029 3.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1974 -91.3921 -98.8503 17.2890 -1.5269 0.5121

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