GENERAL INFO

Title: 000089038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 3
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: -898.008321281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2327 2.2005 -2.1824 3.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0836 -108.4791 -115.9591 0.6611 -0.8381 -3.9368

JOB |

Energies

Energy Value Units
SCF Done: -898.008251798 Eh
Zero-point correction 0.274031 Eh
Thermal correction to Energy 0.291775 Eh
Thermal correction to Enthalpy 0.292719 Eh
Thermal correction to Gibbs Free Energy 0.225136 Eh
Sum of electronic and zero-point Energies -897.734221 Eh
Sum of electronic and thermal Energies -897.716477 Eh
Sum of electronic and thermal Enthalpies -897.715533 Eh
Sum of electronic and thermal Free Energies -897.783116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3962 2.8725 0.7732 3.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0339 -107.0184 -117.8028 -0.4852 0.1819 -1.9370

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