GENERAL INFO

Title: 000058034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -762.927504511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0083 -3.1487 0.3176 4.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8066 -90.2644 -100.3386 -4.4160 -4.0497 -2.6929

JOB |

Energies

Energy Value Units
SCF Done: -762.927480962 Eh
Zero-point correction 0.258761 Eh
Thermal correction to Energy 0.276058 Eh
Thermal correction to Enthalpy 0.277003 Eh
Thermal correction to Gibbs Free Energy 0.211393 Eh
Sum of electronic and zero-point Energies -762.668720 Eh
Sum of electronic and thermal Energies -762.651422 Eh
Sum of electronic and thermal Enthalpies -762.650478 Eh
Sum of electronic and thermal Free Energies -762.716088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9535 -3.2158 -0.0279 4.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3788 -90.2754 -100.6936 5.3819 -4.6659 1.6627

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