GENERAL INFO

Title: 000180035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 3
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: -824.121677648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9426 3.2043 0.4508 5.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0057 -120.2946 -106.9609 2.6071 -0.4102 -2.2007

JOB |

Energies

Energy Value Units
SCF Done: -824.121710500 Eh
Zero-point correction 0.302340 Eh
Thermal correction to Energy 0.321296 Eh
Thermal correction to Enthalpy 0.322241 Eh
Thermal correction to Gibbs Free Energy 0.254306 Eh
Sum of electronic and zero-point Energies -823.819370 Eh
Sum of electronic and thermal Energies -823.800414 Eh
Sum of electronic and thermal Enthalpies -823.799470 Eh
Sum of electronic and thermal Free Energies -823.867404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9616 -3.1996 -0.2078 5.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9496 -120.9320 -106.6961 -1.8417 0.5414 -1.1013

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