GENERAL INFO

Title: 000292002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181459
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: -897.980133912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8479 1.3246 4.0809 5.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0273 -107.6785 -118.8431 -10.6051 -6.7970 -3.1111

JOB |

Energies

Energy Value Units
SCF Done: -897.980105544 Eh
Zero-point correction 0.272082 Eh
Thermal correction to Energy 0.289863 Eh
Thermal correction to Enthalpy 0.290808 Eh
Thermal correction to Gibbs Free Energy 0.225060 Eh
Sum of electronic and zero-point Energies -897.708024 Eh
Sum of electronic and thermal Energies -897.690242 Eh
Sum of electronic and thermal Enthalpies -897.689298 Eh
Sum of electronic and thermal Free Energies -897.755045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7999 4.2801 0.6025 5.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0189 -119.4198 -110.2053 -11.2187 2.9399 -1.3895

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