GENERAL INFO

Title: 000025940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -705.335763914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8963 5.1408 -3.1781 7.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8173 -96.0821 -83.3874 -0.0783 -1.6436 0.7475

JOB |

Energies

Energy Value Units
SCF Done: -705.335729259 Eh
Zero-point correction 0.201394 Eh
Thermal correction to Energy 0.214526 Eh
Thermal correction to Enthalpy 0.215470 Eh
Thermal correction to Gibbs Free Energy 0.159452 Eh
Sum of electronic and zero-point Energies -705.134335 Eh
Sum of electronic and thermal Energies -705.121203 Eh
Sum of electronic and thermal Enthalpies -705.120259 Eh
Sum of electronic and thermal Free Energies -705.176277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9867 4.1068 3.1584 7.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8902 -96.1303 -83.8576 -1.5177 -2.2178 -0.1026

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