GENERAL INFO

Title: 000091514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -667.280907320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3753 -4.1451 0.8406 4.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0028 -78.0830 -82.6455 3.9701 -3.6907 -0.9309

JOB |

Energies

Energy Value Units
SCF Done: -667.280908094 Eh
Zero-point correction 0.194068 Eh
Thermal correction to Energy 0.207367 Eh
Thermal correction to Enthalpy 0.208311 Eh
Thermal correction to Gibbs Free Energy 0.152307 Eh
Sum of electronic and zero-point Energies -667.086840 Eh
Sum of electronic and thermal Energies -667.073541 Eh
Sum of electronic and thermal Enthalpies -667.072597 Eh
Sum of electronic and thermal Free Energies -667.128601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3404 4.1540 0.8530 4.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4508 -78.4876 -82.7961 3.4029 3.5781 0.6660

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