GENERAL INFO

Title: 000208653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 5
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: -1087.55048799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1294 2.9954 -3.7414 4.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1138 -136.8206 -136.4673 30.7808 8.3662 0.5642

JOB |

Energies

Energy Value Units
SCF Done: -1087.55051122 Eh
Zero-point correction 0.312076 Eh
Thermal correction to Energy 0.332194 Eh
Thermal correction to Enthalpy 0.333138 Eh
Thermal correction to Gibbs Free Energy 0.261548 Eh
Sum of electronic and zero-point Energies -1087.238435 Eh
Sum of electronic and thermal Energies -1087.218317 Eh
Sum of electronic and thermal Enthalpies -1087.217373 Eh
Sum of electronic and thermal Free Energies -1087.288964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8855 2.7174 -4.0093 4.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3551 -142.2139 -138.7101 31.2383 6.1248 -2.9592

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