GENERAL INFO

Title: 000119507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -799.883965012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6566 0.6755 2.1584 2.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0497 -93.6407 -103.5450 9.1020 -13.3842 1.9246

JOB |

Energies

Energy Value Units
SCF Done: -799.883939347 Eh
Zero-point correction 0.243784 Eh
Thermal correction to Energy 0.260256 Eh
Thermal correction to Enthalpy 0.261200 Eh
Thermal correction to Gibbs Free Energy 0.199377 Eh
Sum of electronic and zero-point Energies -799.640156 Eh
Sum of electronic and thermal Energies -799.623683 Eh
Sum of electronic and thermal Enthalpies -799.622739 Eh
Sum of electronic and thermal Free Energies -799.684562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6979 1.2063 -1.8763 2.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3043 -93.3407 -104.3871 -5.2412 -15.3939 0.8074

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