GENERAL INFO

Title: 000046477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -821.600450582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0513 -0.3718 0.0176 2.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7280 -115.2964 -113.0696 -3.7723 0.6898 12.0457

JOB |

Energies

Energy Value Units
SCF Done: -821.600451809 Eh
Zero-point correction 0.248900 Eh
Thermal correction to Energy 0.263524 Eh
Thermal correction to Enthalpy 0.264468 Eh
Thermal correction to Gibbs Free Energy 0.206692 Eh
Sum of electronic and zero-point Energies -821.351552 Eh
Sum of electronic and thermal Energies -821.336928 Eh
Sum of electronic and thermal Enthalpies -821.335984 Eh
Sum of electronic and thermal Free Energies -821.393760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0529 -0.3628 -0.0216 2.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1384 -115.3827 -113.0216 3.5786 0.7200 -12.0334

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