GENERAL INFO

Title: 000116246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89861
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: -725.673345412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2649 -5.7719 -0.6458 6.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3587 -95.6679 -103.8555 -9.4534 -4.5910 1.2800

JOB |

Energies

Energy Value Units
SCF Done: -725.673347673 Eh
Zero-point correction 0.247607 Eh
Thermal correction to Energy 0.262819 Eh
Thermal correction to Enthalpy 0.263763 Eh
Thermal correction to Gibbs Free Energy 0.204235 Eh
Sum of electronic and zero-point Energies -725.425741 Eh
Sum of electronic and thermal Energies -725.410528 Eh
Sum of electronic and thermal Enthalpies -725.409584 Eh
Sum of electronic and thermal Free Energies -725.469113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2638 5.7771 -0.6012 6.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7060 -96.3043 -103.8519 -10.0510 4.5516 -1.2522

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