GENERAL INFO

Title: 000202381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 4
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: -937.370033793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6959 -4.4892 -1.0782 5.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2239 -120.5628 -116.2831 11.5165 -1.8945 -1.8770

JOB |

Energies

Energy Value Units
SCF Done: -937.370053378 Eh
Zero-point correction 0.311261 Eh
Thermal correction to Energy 0.333532 Eh
Thermal correction to Enthalpy 0.334476 Eh
Thermal correction to Gibbs Free Energy 0.257462 Eh
Sum of electronic and zero-point Energies -937.058793 Eh
Sum of electronic and thermal Energies -937.036522 Eh
Sum of electronic and thermal Enthalpies -937.035577 Eh
Sum of electronic and thermal Free Energies -937.112591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6309 4.5651 0.9062 5.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4399 -120.7465 -115.5160 -11.1840 3.8819 -1.2523

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