GENERAL INFO

Title: 000218282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O2
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: -762.771005318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2047 1.3741 0.6510 5.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3709 -79.1156 -104.1900 -6.3602 -2.9215 -0.8597

JOB |

Energies

Energy Value Units
SCF Done: -762.771012017 Eh
Zero-point correction 0.248223 Eh
Thermal correction to Energy 0.262715 Eh
Thermal correction to Enthalpy 0.263659 Eh
Thermal correction to Gibbs Free Energy 0.206983 Eh
Sum of electronic and zero-point Energies -762.522789 Eh
Sum of electronic and thermal Energies -762.508297 Eh
Sum of electronic and thermal Enthalpies -762.507353 Eh
Sum of electronic and thermal Free Energies -762.564029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1845 1.4091 0.7327 5.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3740 -78.8106 -104.1691 -6.4042 -2.7118 -0.5787

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