GENERAL INFO

Title: 000081720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52783
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: -667.260888964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1466 2.6979 -0.0240 4.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6916 -62.1938 -83.8844 -14.0403 -0.7409 0.0698

JOB |

Energies

Energy Value Units
SCF Done: -667.260922060 Eh
Zero-point correction 0.191982 Eh
Thermal correction to Energy 0.206044 Eh
Thermal correction to Enthalpy 0.206988 Eh
Thermal correction to Gibbs Free Energy 0.149184 Eh
Sum of electronic and zero-point Energies -667.068940 Eh
Sum of electronic and thermal Energies -667.054878 Eh
Sum of electronic and thermal Enthalpies -667.053934 Eh
Sum of electronic and thermal Free Energies -667.111738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2408 2.5839 0.0286 4.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7397 -63.3624 -83.8726 -15.4135 0.2978 -0.0251

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