GENERAL INFO

Title: 000097889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62375
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: -855.482853741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5764 1.9865 2.5967 9.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3261 -95.4478 -100.0840 -5.1986 -3.6793 -0.5580

JOB |

Energies

Energy Value Units
SCF Done: -855.482849083 Eh
Zero-point correction 0.203579 Eh
Thermal correction to Energy 0.220832 Eh
Thermal correction to Enthalpy 0.221776 Eh
Thermal correction to Gibbs Free Energy 0.155557 Eh
Sum of electronic and zero-point Energies -855.279270 Eh
Sum of electronic and thermal Energies -855.262017 Eh
Sum of electronic and thermal Enthalpies -855.261073 Eh
Sum of electronic and thermal Free Energies -855.327292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6681 1.7661 2.4473 9.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6097 -95.8090 -100.3644 -5.6504 -3.8646 -0.8544

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