GENERAL INFO

Title: 000269302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO4
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: -974.307395071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0434 -0.5048 1.0325 1.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5284 -114.8876 -113.5180 -11.8124 3.1296 -8.8338

JOB |

Energies

Energy Value Units
SCF Done: -974.307407901 Eh
Zero-point correction 0.299190 Eh
Thermal correction to Energy 0.319246 Eh
Thermal correction to Enthalpy 0.320190 Eh
Thermal correction to Gibbs Free Energy 0.248274 Eh
Sum of electronic and zero-point Energies -974.008218 Eh
Sum of electronic and thermal Energies -973.988162 Eh
Sum of electronic and thermal Enthalpies -973.987218 Eh
Sum of electronic and thermal Free Energies -974.059134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1004 1.0482 0.3136 1.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0257 -104.9255 -123.9278 -9.9156 6.1742 1.4875

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