GENERAL INFO

Title: 000137633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 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: -822.828148936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0308 -2.1354 -1.8732 3.0218

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5143 -105.7842 -108.9473 -1.8649 5.6789 -1.8275

JOB |

Energies

Energy Value Units
SCF Done: -822.828137566 Eh
Zero-point correction 0.267776 Eh
Thermal correction to Energy 0.284805 Eh
Thermal correction to Enthalpy 0.285749 Eh
Thermal correction to Gibbs Free Energy 0.221113 Eh
Sum of electronic and zero-point Energies -822.560361 Eh
Sum of electronic and thermal Energies -822.543333 Eh
Sum of electronic and thermal Enthalpies -822.542389 Eh
Sum of electronic and thermal Free Energies -822.607025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0085 2.0885 -1.9368 3.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1877 -105.3545 -108.1814 -2.4636 -5.4538 2.9594

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