GENERAL INFO

Title: 000209259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 1
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: -725.641624527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8874 -2.1943 0.2085 2.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9941 -89.1824 -101.5875 4.4451 -1.5611 4.9699

JOB |

Energies

Energy Value Units
SCF Done: -725.641520942 Eh
Zero-point correction 0.250235 Eh
Thermal correction to Energy 0.263973 Eh
Thermal correction to Enthalpy 0.264918 Eh
Thermal correction to Gibbs Free Energy 0.207517 Eh
Sum of electronic and zero-point Energies -725.391286 Eh
Sum of electronic and thermal Energies -725.377548 Eh
Sum of electronic and thermal Enthalpies -725.376603 Eh
Sum of electronic and thermal Free Energies -725.434004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0126 2.1501 0.0101 2.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4011 -91.0134 -100.5111 -4.7967 0.7549 6.1351

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