GENERAL INFO

Title: 000092953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -761.802844880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3967 0.3688 -3.5620 3.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3127 -107.5882 -91.3722 -4.2604 5.7239 -6.9520

JOB |

Energies

Energy Value Units
SCF Done: -761.802881743 Eh
Zero-point correction 0.238697 Eh
Thermal correction to Energy 0.254976 Eh
Thermal correction to Enthalpy 0.255920 Eh
Thermal correction to Gibbs Free Energy 0.191450 Eh
Sum of electronic and zero-point Energies -761.564185 Eh
Sum of electronic and thermal Energies -761.547906 Eh
Sum of electronic and thermal Enthalpies -761.546961 Eh
Sum of electronic and thermal Free Energies -761.611432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1247 -1.3370 -3.3434 3.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1757 -102.5964 -95.7829 -4.8423 -4.8989 10.5990

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