GENERAL INFO

Title: 000297696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO3
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: -705.307042584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4011 -1.4271 -1.0600 3.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6516 -89.7044 -88.7488 -1.8112 7.9272 4.5060

JOB |

Energies

Energy Value Units
SCF Done: -705.307037422 Eh
Zero-point correction 0.201172 Eh
Thermal correction to Energy 0.214500 Eh
Thermal correction to Enthalpy 0.215444 Eh
Thermal correction to Gibbs Free Energy 0.159739 Eh
Sum of electronic and zero-point Energies -705.105865 Eh
Sum of electronic and thermal Energies -705.092538 Eh
Sum of electronic and thermal Enthalpies -705.091593 Eh
Sum of electronic and thermal Free Energies -705.147298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4029 -1.5320 -0.8957 3.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5974 -89.1503 -89.1450 -1.4465 7.9216 4.4254

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