GENERAL INFO

Title: 000011139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 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: -669.600710036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6535 -1.1951 0.2513 1.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7068 -74.1182 -84.2206 10.2660 -7.7882 -0.5407

JOB |

Energies

Energy Value Units
SCF Done: -669.600707051 Eh
Zero-point correction 0.235781 Eh
Thermal correction to Energy 0.251031 Eh
Thermal correction to Enthalpy 0.251976 Eh
Thermal correction to Gibbs Free Energy 0.192559 Eh
Sum of electronic and zero-point Energies -669.364926 Eh
Sum of electronic and thermal Energies -669.349676 Eh
Sum of electronic and thermal Enthalpies -669.348731 Eh
Sum of electronic and thermal Free Energies -669.408148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6262 -1.2125 -0.2368 1.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0641 -76.1067 -83.1217 12.9814 -3.0045 3.6087

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