GENERAL INFO

Title: 000006260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -706.481853200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2062 -1.3286 -1.2410 1.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5932 -98.2275 -88.4946 12.5337 3.6478 0.1241

JOB |

Energies

Energy Value Units
SCF Done: -706.481856284 Eh
Zero-point correction 0.223254 Eh
Thermal correction to Energy 0.236166 Eh
Thermal correction to Enthalpy 0.237111 Eh
Thermal correction to Gibbs Free Energy 0.180931 Eh
Sum of electronic and zero-point Energies -706.258603 Eh
Sum of electronic and thermal Energies -706.245690 Eh
Sum of electronic and thermal Enthalpies -706.244746 Eh
Sum of electronic and thermal Free Energies -706.300925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2196 -1.3341 1.2328 1.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3847 -98.5452 -88.4879 -11.9840 3.4067 -0.1537

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