GENERAL INFO

Title: 000266806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165623
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: -705.314147670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0873 -3.4515 -1.1713 3.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9494 -88.1705 -79.4825 -5.1243 2.0291 -6.7431

JOB |

Energies

Energy Value Units
SCF Done: -705.314076835 Eh
Zero-point correction 0.200802 Eh
Thermal correction to Energy 0.214254 Eh
Thermal correction to Enthalpy 0.215199 Eh
Thermal correction to Gibbs Free Energy 0.159548 Eh
Sum of electronic and zero-point Energies -705.113275 Eh
Sum of electronic and thermal Energies -705.099822 Eh
Sum of electronic and thermal Enthalpies -705.098878 Eh
Sum of electronic and thermal Free Energies -705.154528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9227 2.6872 -2.5288 3.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5951 -80.7302 -86.5773 -5.2152 1.8980 8.0916

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