GENERAL INFO

Title: 000255223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3
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: -706.494607239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9634 -2.8458 -0.6763 3.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5911 -95.1450 -87.4187 3.0830 4.9750 4.6425

JOB |

Energies

Energy Value Units
SCF Done: -706.494620945 Eh
Zero-point correction 0.222817 Eh
Thermal correction to Energy 0.236612 Eh
Thermal correction to Enthalpy 0.237556 Eh
Thermal correction to Gibbs Free Energy 0.180907 Eh
Sum of electronic and zero-point Energies -706.271804 Eh
Sum of electronic and thermal Energies -706.258009 Eh
Sum of electronic and thermal Enthalpies -706.257065 Eh
Sum of electronic and thermal Free Energies -706.313714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2669 -3.0613 -0.2060 3.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8462 -93.7123 -88.8547 -0.3542 5.8213 4.3947

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