GENERAL INFO

Title: 000145526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -761.834293463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.1199 -0.0046 -0.0991 20.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5669 -78.0412 -98.5496 -0.0200 -3.7566 0.0204

JOB |

Energies

Energy Value Units
SCF Done: -761.834286206 Eh
Zero-point correction 0.237324 Eh
Thermal correction to Energy 0.251852 Eh
Thermal correction to Enthalpy 0.252797 Eh
Thermal correction to Gibbs Free Energy 0.192010 Eh
Sum of electronic and zero-point Energies -761.596962 Eh
Sum of electronic and thermal Energies -761.582434 Eh
Sum of electronic and thermal Enthalpies -761.581490 Eh
Sum of electronic and thermal Free Energies -761.642276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.2610 -0.0001 0.0144 20.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4639 -78.0412 -98.4688 -0.0014 3.8409 -0.0120

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