GENERAL INFO

Title: 000159657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96431
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: -668.454153283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9972 -1.7984 -0.3742 2.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0252 -78.7288 -83.8245 -7.5233 5.2736 1.9317

JOB |

Energies

Energy Value Units
SCF Done: -668.454187099 Eh
Zero-point correction 0.215167 Eh
Thermal correction to Energy 0.229728 Eh
Thermal correction to Enthalpy 0.230672 Eh
Thermal correction to Gibbs Free Energy 0.172689 Eh
Sum of electronic and zero-point Energies -668.239020 Eh
Sum of electronic and thermal Energies -668.224459 Eh
Sum of electronic and thermal Enthalpies -668.223515 Eh
Sum of electronic and thermal Free Energies -668.281498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9036 1.8401 0.4068 2.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8188 -80.0285 -84.0358 7.3589 -4.4496 2.5620

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