GENERAL INFO

Title: 000280238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO4
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: -1013.51501791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0738 0.3506 1.3867 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4294 -114.7899 -131.2946 -3.5501 10.0218 -3.5116

JOB |

Energies

Energy Value Units
SCF Done: -1013.51500567 Eh
Zero-point correction 0.327034 Eh
Thermal correction to Energy 0.348059 Eh
Thermal correction to Enthalpy 0.349003 Eh
Thermal correction to Gibbs Free Energy 0.277010 Eh
Sum of electronic and zero-point Energies -1013.187971 Eh
Sum of electronic and thermal Energies -1013.166947 Eh
Sum of electronic and thermal Enthalpies -1013.166003 Eh
Sum of electronic and thermal Free Energies -1013.237996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1184 0.3701 -1.3122 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8719 -114.9547 -131.5321 3.3909 9.3314 4.1552

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