GENERAL INFO

Title: 000134520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 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: -763.954345406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6905 1.8466 1.2099 2.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5641 -90.2752 -95.9961 0.6610 9.1611 -9.3041

JOB |

Energies

Energy Value Units
SCF Done: -763.954353084 Eh
Zero-point correction 0.268766 Eh
Thermal correction to Energy 0.285388 Eh
Thermal correction to Enthalpy 0.286332 Eh
Thermal correction to Gibbs Free Energy 0.222213 Eh
Sum of electronic and zero-point Energies -763.685587 Eh
Sum of electronic and thermal Energies -763.668965 Eh
Sum of electronic and thermal Enthalpies -763.668021 Eh
Sum of electronic and thermal Free Energies -763.732141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1634 -0.8325 1.8171 2.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7229 -83.4345 -105.9038 -4.6449 -4.7603 0.0890

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