GENERAL INFO

Title: 000089396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -709.795223291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1721 1.8724 -3.9929 5.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3460 -94.9013 -99.1255 -16.3512 -0.4993 6.9741

JOB |

Energies

Energy Value Units
SCF Done: -709.795220241 Eh
Zero-point correction 0.270185 Eh
Thermal correction to Energy 0.287720 Eh
Thermal correction to Enthalpy 0.288664 Eh
Thermal correction to Gibbs Free Energy 0.224450 Eh
Sum of electronic and zero-point Energies -709.525036 Eh
Sum of electronic and thermal Energies -709.507501 Eh
Sum of electronic and thermal Enthalpies -709.506556 Eh
Sum of electronic and thermal Free Energies -709.570770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1618 1.8410 4.0157 5.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5605 -94.9622 -100.2070 16.6126 -0.0615 -7.6568

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