GENERAL INFO

Title: 000035431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -784.982858802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8510 -1.4155 0.7722 4.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6380 -101.8518 -110.6582 6.1292 -1.8798 -3.6424

JOB |

Energies

Energy Value Units
SCF Done: -784.982868687 Eh
Zero-point correction 0.276241 Eh
Thermal correction to Energy 0.294271 Eh
Thermal correction to Enthalpy 0.295215 Eh
Thermal correction to Gibbs Free Energy 0.229009 Eh
Sum of electronic and zero-point Energies -784.706627 Eh
Sum of electronic and thermal Energies -784.688598 Eh
Sum of electronic and thermal Enthalpies -784.687654 Eh
Sum of electronic and thermal Free Energies -784.753860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8558 1.4045 0.7688 4.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8562 -102.1133 -110.4977 6.3076 2.1031 3.7832

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