GENERAL INFO

Title: 000235664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO5
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: -974.450528040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1371 5.1461 -2.2180 5.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8375 -127.1038 -125.2534 -13.2324 10.8623 2.0482

JOB |

Energies

Energy Value Units
SCF Done: -974.450559959 Eh
Zero-point correction 0.311699 Eh
Thermal correction to Energy 0.333000 Eh
Thermal correction to Enthalpy 0.333945 Eh
Thermal correction to Gibbs Free Energy 0.255986 Eh
Sum of electronic and zero-point Energies -974.138861 Eh
Sum of electronic and thermal Energies -974.117560 Eh
Sum of electronic and thermal Enthalpies -974.116615 Eh
Sum of electronic and thermal Free Energies -974.194574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9956 4.5599 2.4896 5.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3760 -121.6940 -122.5990 14.5330 12.0462 2.2452

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