GENERAL INFO

Title: 000256848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO4
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: -1012.40721196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7597 -4.3003 0.0014 5.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9395 -131.1635 -123.5316 10.2091 -0.0063 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1012.40721194 Eh
Zero-point correction 0.305410 Eh
Thermal correction to Energy 0.325376 Eh
Thermal correction to Enthalpy 0.326320 Eh
Thermal correction to Gibbs Free Energy 0.251943 Eh
Sum of electronic and zero-point Energies -1012.101802 Eh
Sum of electronic and thermal Energies -1012.081836 Eh
Sum of electronic and thermal Enthalpies -1012.080892 Eh
Sum of electronic and thermal Free Energies -1012.155269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7199 -4.3255 -0.0005 5.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9492 -131.4090 -123.5316 9.3351 -0.0016 -0.0021

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