GENERAL INFO

Title: 000176075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106871
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: -839.085416102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8885 2.7547 -0.2242 4.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1561 -107.9527 -105.2758 9.3260 -4.4600 6.5388

JOB |

Energies

Energy Value Units
SCF Done: -839.085460368 Eh
Zero-point correction 0.274747 Eh
Thermal correction to Energy 0.290919 Eh
Thermal correction to Enthalpy 0.291863 Eh
Thermal correction to Gibbs Free Energy 0.231262 Eh
Sum of electronic and zero-point Energies -838.810714 Eh
Sum of electronic and thermal Energies -838.794542 Eh
Sum of electronic and thermal Enthalpies -838.793597 Eh
Sum of electronic and thermal Free Energies -838.854198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2209 2.1809 0.4340 4.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1364 -105.2634 -105.7609 -11.5029 -4.7181 -6.4492

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