GENERAL INFO

Title: 000169967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102636
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: -800.739989639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1547 2.4122 0.0279 2.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8047 -98.4992 -103.5464 -1.7851 -7.8453 0.4716

JOB |

Energies

Energy Value Units
SCF Done: -800.739968165 Eh
Zero-point correction 0.249677 Eh
Thermal correction to Energy 0.266307 Eh
Thermal correction to Enthalpy 0.267251 Eh
Thermal correction to Gibbs Free Energy 0.202986 Eh
Sum of electronic and zero-point Energies -800.490291 Eh
Sum of electronic and thermal Energies -800.473662 Eh
Sum of electronic and thermal Enthalpies -800.472717 Eh
Sum of electronic and thermal Free Energies -800.536983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1875 2.4097 -0.0376 2.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3079 -98.4657 -103.0116 -2.2094 -7.4352 0.2995

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