GENERAL INFO

Title: 000094802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -668.469846899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7911 3.6826 -0.5826 3.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0596 -79.3891 -85.9448 9.4838 -0.0637 -0.3768

JOB |

Energies

Energy Value Units
SCF Done: -668.469838129 Eh
Zero-point correction 0.215410 Eh
Thermal correction to Energy 0.229668 Eh
Thermal correction to Enthalpy 0.230612 Eh
Thermal correction to Gibbs Free Energy 0.173620 Eh
Sum of electronic and zero-point Energies -668.254428 Eh
Sum of electronic and thermal Energies -668.240170 Eh
Sum of electronic and thermal Enthalpies -668.239226 Eh
Sum of electronic and thermal Free Energies -668.296218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7897 3.6499 0.7617 3.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1537 -79.7203 -85.8738 -9.6689 -1.9338 0.9480

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