GENERAL INFO

Title: 000218938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129244
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: -822.861638875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9837 1.7234 1.7610 3.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3908 -110.6606 -110.5646 -1.3751 -1.8679 -0.8471

JOB |

Energies

Energy Value Units
SCF Done: -822.861625045 Eh
Zero-point correction 0.269562 Eh
Thermal correction to Energy 0.286296 Eh
Thermal correction to Enthalpy 0.287241 Eh
Thermal correction to Gibbs Free Energy 0.222049 Eh
Sum of electronic and zero-point Energies -822.592063 Eh
Sum of electronic and thermal Energies -822.575329 Eh
Sum of electronic and thermal Enthalpies -822.574384 Eh
Sum of electronic and thermal Free Energies -822.639576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8426 2.4002 1.0637 3.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9377 -110.5671 -109.8638 -3.2693 -1.2436 -0.2896

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