GENERAL INFO

Title: 000048589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -801.046527903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3684 0.7249 0.0981 1.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2495 -101.7949 -107.0561 -4.8117 0.2462 -3.5706

JOB |

Energies

Energy Value Units
SCF Done: -801.046544442 Eh
Zero-point correction 0.264383 Eh
Thermal correction to Energy 0.281976 Eh
Thermal correction to Enthalpy 0.282920 Eh
Thermal correction to Gibbs Free Energy 0.218247 Eh
Sum of electronic and zero-point Energies -800.782162 Eh
Sum of electronic and thermal Energies -800.764569 Eh
Sum of electronic and thermal Enthalpies -800.763625 Eh
Sum of electronic and thermal Free Energies -800.828297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4584 -0.4932 -0.1943 1.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7102 -102.4309 -107.9497 5.3665 0.0202 -2.7477

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