GENERAL INFO

Title: 000276268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO2
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: -822.872778175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2784 2.1091 -0.0002 2.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1247 -99.6498 -115.8730 -1.7218 0.0001 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -822.872773323 Eh
Zero-point correction 0.270785 Eh
Thermal correction to Energy 0.287186 Eh
Thermal correction to Enthalpy 0.288130 Eh
Thermal correction to Gibbs Free Energy 0.225416 Eh
Sum of electronic and zero-point Energies -822.601989 Eh
Sum of electronic and thermal Energies -822.585587 Eh
Sum of electronic and thermal Enthalpies -822.584643 Eh
Sum of electronic and thermal Free Energies -822.647358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2486 2.1270 0.0002 2.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6235 -99.5279 -115.8729 1.9022 0.0002 0.0008

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