GENERAL INFO

Title: 000054381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 2
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: -708.634256856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4963 -1.6341 0.5195 2.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2494 -91.8121 -90.8997 -0.9273 -3.8363 -8.3270

JOB |

Energies

Energy Value Units
SCF Done: -708.634199531 Eh
Zero-point correction 0.253540 Eh
Thermal correction to Energy 0.267471 Eh
Thermal correction to Enthalpy 0.268415 Eh
Thermal correction to Gibbs Free Energy 0.211984 Eh
Sum of electronic and zero-point Energies -708.380660 Eh
Sum of electronic and thermal Energies -708.366728 Eh
Sum of electronic and thermal Enthalpies -708.365784 Eh
Sum of electronic and thermal Free Energies -708.422215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3409 -1.7546 -0.5496 2.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1015 -83.7768 -99.2978 1.1572 -2.7957 -4.2721

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