GENERAL INFO

Title: 000046401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31227
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: -822.818896091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0724 1.3695 -1.6110 2.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8914 -101.8898 -122.0394 5.0633 -7.7679 3.6001

JOB |

Energies

Energy Value Units
SCF Done: -822.818872243 Eh
Zero-point correction 0.269313 Eh
Thermal correction to Energy 0.284905 Eh
Thermal correction to Enthalpy 0.285849 Eh
Thermal correction to Gibbs Free Energy 0.225961 Eh
Sum of electronic and zero-point Energies -822.549559 Eh
Sum of electronic and thermal Energies -822.533968 Eh
Sum of electronic and thermal Enthalpies -822.533024 Eh
Sum of electronic and thermal Free Energies -822.592911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0535 1.2672 -1.7044 2.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4216 -101.3991 -122.3559 4.5430 -7.9687 2.0851

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