GENERAL INFO

Title: 000013298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10123
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: -822.777872404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0764 -2.9050 -1.9281 3.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4038 -103.6267 -116.3818 -15.4861 -9.5747 1.1942

JOB |

Energies

Energy Value Units
SCF Done: -822.777874000 Eh
Zero-point correction 0.266626 Eh
Thermal correction to Energy 0.284190 Eh
Thermal correction to Enthalpy 0.285135 Eh
Thermal correction to Gibbs Free Energy 0.219045 Eh
Sum of electronic and zero-point Energies -822.511248 Eh
Sum of electronic and thermal Energies -822.493684 Eh
Sum of electronic and thermal Enthalpies -822.492739 Eh
Sum of electronic and thermal Free Energies -822.558829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0836 2.8934 1.9452 3.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3603 -103.6574 -116.4511 14.8966 9.2684 1.2008

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