GENERAL INFO

Title: 000286822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO3
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: -897.865116290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5142 0.6610 -1.2048 5.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1880 -104.9200 -121.4747 14.1302 -15.4252 0.2079

JOB |

Energies

Energy Value Units
SCF Done: -897.865171379 Eh
Zero-point correction 0.272315 Eh
Thermal correction to Energy 0.290098 Eh
Thermal correction to Enthalpy 0.291042 Eh
Thermal correction to Gibbs Free Energy 0.222968 Eh
Sum of electronic and zero-point Energies -897.592856 Eh
Sum of electronic and thermal Energies -897.575074 Eh
Sum of electronic and thermal Enthalpies -897.574129 Eh
Sum of electronic and thermal Free Energies -897.642204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6357 0.1557 -0.7150 5.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6752 -103.7556 -117.8294 7.9372 -11.4880 -3.9189

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