GENERAL INFO

Title: 000245305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO3
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: -667.146321662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2536 0.8421 -0.2369 9.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7240 -76.7593 -84.2303 8.3763 1.2109 0.3917

JOB |

Energies

Energy Value Units
SCF Done: -667.146315274 Eh
Zero-point correction 0.192428 Eh
Thermal correction to Energy 0.205799 Eh
Thermal correction to Enthalpy 0.206744 Eh
Thermal correction to Gibbs Free Energy 0.151053 Eh
Sum of electronic and zero-point Energies -666.953887 Eh
Sum of electronic and thermal Energies -666.940516 Eh
Sum of electronic and thermal Enthalpies -666.939572 Eh
Sum of electronic and thermal Free Energies -666.995262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2609 0.7900 -0.0089 9.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6103 -76.8121 -84.2343 -8.4296 -0.0565 0.0084

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