GENERAL INFO

Title: 000295108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185734
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: -898.015917074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6978 1.6277 -2.5402 4.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7831 -110.4760 -117.4636 2.2781 4.2935 -7.1337

JOB |

Energies

Energy Value Units
SCF Done: -898.015934847 Eh
Zero-point correction 0.273975 Eh
Thermal correction to Energy 0.291799 Eh
Thermal correction to Enthalpy 0.292743 Eh
Thermal correction to Gibbs Free Energy 0.225790 Eh
Sum of electronic and zero-point Energies -897.741960 Eh
Sum of electronic and thermal Energies -897.724136 Eh
Sum of electronic and thermal Enthalpies -897.723192 Eh
Sum of electronic and thermal Free Energies -897.790144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7842 2.8080 0.8623 4.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8419 -106.3539 -122.3256 0.7346 2.9360 -2.2268

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