GENERAL INFO

Title: 000043019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 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: -839.087309808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5794 -2.3478 -0.7899 2.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4299 -116.9712 -107.3952 -29.2050 1.8168 -2.3590

JOB |

Energies

Energy Value Units
SCF Done: -839.087307100 Eh
Zero-point correction 0.270761 Eh
Thermal correction to Energy 0.288625 Eh
Thermal correction to Enthalpy 0.289569 Eh
Thermal correction to Gibbs Free Energy 0.223253 Eh
Sum of electronic and zero-point Energies -838.816546 Eh
Sum of electronic and thermal Energies -838.798682 Eh
Sum of electronic and thermal Enthalpies -838.797738 Eh
Sum of electronic and thermal Free Energies -838.864054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6180 2.3131 0.8596 2.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0760 -117.9146 -107.5904 29.1511 -0.8703 -2.3477

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