GENERAL INFO

Title: 000160072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96316
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: -800.785603837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2025 1.6796 -0.9029 5.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7954 -100.7944 -108.6894 11.6849 -6.3884 -7.7192

JOB |

Energies

Energy Value Units
SCF Done: -800.785588943 Eh
Zero-point correction 0.250961 Eh
Thermal correction to Energy 0.267912 Eh
Thermal correction to Enthalpy 0.268856 Eh
Thermal correction to Gibbs Free Energy 0.202819 Eh
Sum of electronic and zero-point Energies -800.534628 Eh
Sum of electronic and thermal Energies -800.517677 Eh
Sum of electronic and thermal Enthalpies -800.516733 Eh
Sum of electronic and thermal Free Energies -800.582770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1744 -1.9807 0.0352 5.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1764 -95.5985 -113.4397 13.0334 -0.1672 0.0374

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