GENERAL INFO

Title: 000206503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO5
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: -1049.46509864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5387 -1.6900 -0.0134 3.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3768 -123.0569 -126.9924 3.3097 0.6559 3.5426

JOB |

Energies

Energy Value Units
SCF Done: -1049.46504243 Eh
Zero-point correction 0.302853 Eh
Thermal correction to Energy 0.323874 Eh
Thermal correction to Enthalpy 0.324819 Eh
Thermal correction to Gibbs Free Energy 0.249961 Eh
Sum of electronic and zero-point Energies -1049.162189 Eh
Sum of electronic and thermal Energies -1049.141168 Eh
Sum of electronic and thermal Enthalpies -1049.140224 Eh
Sum of electronic and thermal Free Energies -1049.215082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8126 -2.4469 -0.1617 3.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3322 -124.9531 -127.4867 -4.4481 1.5852 -2.7316

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