GENERAL INFO

Title: 000094229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61934
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: -785.029779822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8587 2.9783 4.4921 5.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2473 -99.2820 -100.8286 5.0070 4.9303 -1.2700

JOB |

Energies

Energy Value Units
SCF Done: -785.029795763 Eh
Zero-point correction 0.277127 Eh
Thermal correction to Energy 0.295051 Eh
Thermal correction to Enthalpy 0.295995 Eh
Thermal correction to Gibbs Free Energy 0.227928 Eh
Sum of electronic and zero-point Energies -784.752668 Eh
Sum of electronic and thermal Energies -784.734744 Eh
Sum of electronic and thermal Enthalpies -784.733800 Eh
Sum of electronic and thermal Free Energies -784.801868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1981 2.2415 4.4641 5.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7800 -95.9350 -101.2160 2.0092 4.7332 0.6837

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