GENERAL INFO

Title: 000097624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 2
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: -724.705412262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1482 -1.6585 0.0841 1.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1210 -89.8127 -95.7845 -9.7578 0.7486 -0.4912

JOB |

Energies

Energy Value Units
SCF Done: -724.705434187 Eh
Zero-point correction 0.239660 Eh
Thermal correction to Energy 0.255349 Eh
Thermal correction to Enthalpy 0.256293 Eh
Thermal correction to Gibbs Free Energy 0.193618 Eh
Sum of electronic and zero-point Energies -724.465774 Eh
Sum of electronic and thermal Energies -724.450085 Eh
Sum of electronic and thermal Enthalpies -724.449141 Eh
Sum of electronic and thermal Free Energies -724.511816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1908 -1.6553 0.0577 1.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6622 -90.0670 -95.8193 9.3946 0.1600 0.0507

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