GENERAL INFO

Title: 000218205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO5
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: -1011.38411755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8118 0.3833 0.1076 2.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4956 -111.7228 -118.1701 -5.2187 -3.2077 6.1041

JOB |

Energies

Energy Value Units
SCF Done: -1011.38410835 Eh
Zero-point correction 0.293390 Eh
Thermal correction to Energy 0.314560 Eh
Thermal correction to Enthalpy 0.315505 Eh
Thermal correction to Gibbs Free Energy 0.241332 Eh
Sum of electronic and zero-point Energies -1011.090718 Eh
Sum of electronic and thermal Energies -1011.069548 Eh
Sum of electronic and thermal Enthalpies -1011.068604 Eh
Sum of electronic and thermal Free Energies -1011.142777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7686 -0.4350 0.4582 2.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9377 -107.9890 -121.7470 5.1373 0.8094 -2.0211

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