GENERAL INFO

Title: 000095968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -800.782848061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6738 -0.4870 2.4125 2.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8801 -102.3079 -104.2379 0.7021 -4.9438 2.3260

JOB |

Energies

Energy Value Units
SCF Done: -800.782798056 Eh
Zero-point correction 0.252005 Eh
Thermal correction to Energy 0.268296 Eh
Thermal correction to Enthalpy 0.269240 Eh
Thermal correction to Gibbs Free Energy 0.207063 Eh
Sum of electronic and zero-point Energies -800.530793 Eh
Sum of electronic and thermal Energies -800.514502 Eh
Sum of electronic and thermal Enthalpies -800.513558 Eh
Sum of electronic and thermal Free Energies -800.575735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4758 -0.4465 -2.4669 2.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2802 -102.0644 -104.8086 -1.3919 -4.3593 -1.7718

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