GENERAL INFO

Title: 000058575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 3
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: -760.560497581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8730 5.5669 0.7456 8.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7845 -82.9738 -91.6725 -12.4459 1.6087 -2.3333

JOB |

Energies

Energy Value Units
SCF Done: -760.560497525 Eh
Zero-point correction 0.214439 Eh
Thermal correction to Energy 0.229822 Eh
Thermal correction to Enthalpy 0.230766 Eh
Thermal correction to Gibbs Free Energy 0.171827 Eh
Sum of electronic and zero-point Energies -760.346059 Eh
Sum of electronic and thermal Energies -760.330675 Eh
Sum of electronic and thermal Enthalpies -760.329731 Eh
Sum of electronic and thermal Free Energies -760.388671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9596 5.4759 0.6035 8.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2594 -83.1825 -91.6482 -12.7744 1.9221 -2.3638

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