GENERAL INFO

Title: 000051335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32369
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: -822.847487714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7515 -4.0034 0.1881 6.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6278 -113.0951 -116.3741 7.2581 0.1968 -0.3547

JOB |

Energies

Energy Value Units
SCF Done: -822.847505942 Eh
Zero-point correction 0.269999 Eh
Thermal correction to Energy 0.286462 Eh
Thermal correction to Enthalpy 0.287406 Eh
Thermal correction to Gibbs Free Energy 0.225706 Eh
Sum of electronic and zero-point Energies -822.577507 Eh
Sum of electronic and thermal Energies -822.561044 Eh
Sum of electronic and thermal Enthalpies -822.560100 Eh
Sum of electronic and thermal Free Energies -822.621800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8195 -3.9187 -0.2312 6.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7612 -112.8315 -116.3632 -8.6328 0.3292 0.3808

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