GENERAL INFO

Title: 000058376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35397
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: -763.947557367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7090 -4.5467 0.0418 5.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9985 -109.8958 -101.8542 6.5460 -1.4718 0.2591

JOB |

Energies

Energy Value Units
SCF Done: -763.947502890 Eh
Zero-point correction 0.267472 Eh
Thermal correction to Energy 0.283167 Eh
Thermal correction to Enthalpy 0.284111 Eh
Thermal correction to Gibbs Free Energy 0.224985 Eh
Sum of electronic and zero-point Energies -763.680031 Eh
Sum of electronic and thermal Energies -763.664336 Eh
Sum of electronic and thermal Enthalpies -763.663392 Eh
Sum of electronic and thermal Free Energies -763.722518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2486 -4.1758 0.1753 5.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2263 -107.5408 -101.9780 9.7969 -0.4307 0.6365

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