GENERAL INFO

Title: 000226156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134083
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: -897.990355471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9188 -2.9888 3.2615 4.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1220 -106.9230 -111.2051 7.5608 2.7885 -7.2426

JOB |

Energies

Energy Value Units
SCF Done: -897.990378864 Eh
Zero-point correction 0.273239 Eh
Thermal correction to Energy 0.291470 Eh
Thermal correction to Enthalpy 0.292414 Eh
Thermal correction to Gibbs Free Energy 0.224296 Eh
Sum of electronic and zero-point Energies -897.717140 Eh
Sum of electronic and thermal Energies -897.698909 Eh
Sum of electronic and thermal Enthalpies -897.697965 Eh
Sum of electronic and thermal Free Energies -897.766083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8870 3.5777 2.0129 4.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6090 -106.2699 -116.1061 7.0951 -3.4902 5.2293

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