GENERAL INFO

Title: 000029811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -762.973700476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7654 -0.8630 -1.4745 3.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7031 -91.6494 -95.5673 -4.1964 -8.3570 4.7797

JOB |

Energies

Energy Value Units
SCF Done: -762.973708608 Eh
Zero-point correction 0.259485 Eh
Thermal correction to Energy 0.276662 Eh
Thermal correction to Enthalpy 0.277606 Eh
Thermal correction to Gibbs Free Energy 0.212512 Eh
Sum of electronic and zero-point Energies -762.714223 Eh
Sum of electronic and thermal Energies -762.697047 Eh
Sum of electronic and thermal Enthalpies -762.696103 Eh
Sum of electronic and thermal Free Energies -762.761197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8194 1.2101 -1.0728 3.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0968 -87.7034 -98.5560 -7.2472 4.9908 -2.0001

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