GENERAL INFO

Title: 000240670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO5
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: -1050.67863138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4119 2.4889 2.9286 4.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3826 -119.8080 -124.0947 -1.2885 0.8944 6.4213

JOB |

Energies

Energy Value Units
SCF Done: -1050.67861391 Eh
Zero-point correction 0.323104 Eh
Thermal correction to Energy 0.345669 Eh
Thermal correction to Enthalpy 0.346613 Eh
Thermal correction to Gibbs Free Energy 0.267968 Eh
Sum of electronic and zero-point Energies -1050.355510 Eh
Sum of electronic and thermal Energies -1050.332945 Eh
Sum of electronic and thermal Enthalpies -1050.332001 Eh
Sum of electronic and thermal Free Energies -1050.410646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2583 3.8546 0.7931 4.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9090 -115.9733 -128.3389 1.7710 1.2946 0.5290

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