GENERAL INFO

Title: 000116108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93639
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: -785.020290283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3314 0.2543 -0.5104 2.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7915 -87.9956 -102.7394 -3.4003 -10.2704 8.4497

JOB |

Energies

Energy Value Units
SCF Done: -785.020229782 Eh
Zero-point correction 0.277620 Eh
Thermal correction to Energy 0.295362 Eh
Thermal correction to Enthalpy 0.296306 Eh
Thermal correction to Gibbs Free Energy 0.225041 Eh
Sum of electronic and zero-point Energies -784.742609 Eh
Sum of electronic and thermal Energies -784.724868 Eh
Sum of electronic and thermal Enthalpies -784.723924 Eh
Sum of electronic and thermal Free Energies -784.795189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3085 0.5427 0.3708 2.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2862 -87.7044 -106.4416 7.2282 -10.0334 -3.8067

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