GENERAL INFO

Title: 000147239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 5
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: -855.476865684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7284 -1.3541 0.1300 3.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6692 -98.6501 -94.9446 15.3618 -3.7638 1.6953

JOB |

Energies

Energy Value Units
SCF Done: -855.476877073 Eh
Zero-point correction 0.205481 Eh
Thermal correction to Energy 0.221516 Eh
Thermal correction to Enthalpy 0.222460 Eh
Thermal correction to Gibbs Free Energy 0.159068 Eh
Sum of electronic and zero-point Energies -855.271396 Eh
Sum of electronic and thermal Energies -855.255361 Eh
Sum of electronic and thermal Enthalpies -855.254417 Eh
Sum of electronic and thermal Free Energies -855.317809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7278 -1.3600 0.0563 3.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4142 -99.0438 -94.5373 15.4918 -0.5626 0.8557

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