GENERAL INFO

Title: 000021000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14633
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: -800.817634469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1040 -0.8977 0.0563 2.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0095 -105.6614 -100.3707 10.7395 -0.4149 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -800.817634769 Eh
Zero-point correction 0.251447 Eh
Thermal correction to Energy 0.266274 Eh
Thermal correction to Enthalpy 0.267218 Eh
Thermal correction to Gibbs Free Energy 0.206624 Eh
Sum of electronic and zero-point Energies -800.566188 Eh
Sum of electronic and thermal Energies -800.551361 Eh
Sum of electronic and thermal Enthalpies -800.550416 Eh
Sum of electronic and thermal Free Energies -800.611011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1002 -0.9066 0.0560 2.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3429 -105.5245 -100.3701 10.7239 -0.3878 -0.0211

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