GENERAL INFO

Title: 000116546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93523
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: -668.345374366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5370 1.4325 0.8947 6.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4085 -75.5863 -84.0892 7.9927 -4.4369 -3.1417

JOB |

Energies

Energy Value Units
SCF Done: -668.345390731 Eh
Zero-point correction 0.214614 Eh
Thermal correction to Energy 0.228822 Eh
Thermal correction to Enthalpy 0.229767 Eh
Thermal correction to Gibbs Free Energy 0.172499 Eh
Sum of electronic and zero-point Energies -668.130777 Eh
Sum of electronic and thermal Energies -668.116568 Eh
Sum of electronic and thermal Enthalpies -668.115624 Eh
Sum of electronic and thermal Free Energies -668.172891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4722 1.6252 1.0284 6.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4451 -75.9561 -84.2075 8.8173 -3.8109 -2.9399

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