GENERAL INFO

Title: 000156982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95275
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: -784.998208221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2366 -0.1220 -1.1610 3.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3889 -111.7376 -99.7215 0.0079 -1.2930 -2.0329

JOB |

Energies

Energy Value Units
SCF Done: -784.998230056 Eh
Zero-point correction 0.278656 Eh
Thermal correction to Energy 0.294700 Eh
Thermal correction to Enthalpy 0.295644 Eh
Thermal correction to Gibbs Free Energy 0.235410 Eh
Sum of electronic and zero-point Energies -784.719574 Eh
Sum of electronic and thermal Energies -784.703530 Eh
Sum of electronic and thermal Enthalpies -784.702586 Eh
Sum of electronic and thermal Free Energies -784.762820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2662 -0.1698 1.0669 3.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5469 -111.7749 -99.7938 0.1853 -0.9128 1.9100

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