GENERAL INFO

Title: 000201974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 2
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: -749.093421840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3367 -3.1531 -0.3235 3.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1997 -92.7993 -107.1849 -16.3608 -9.9062 -2.8993

JOB |

Energies

Energy Value Units
SCF Done: -749.093397886 Eh
Zero-point correction 0.299308 Eh
Thermal correction to Energy 0.318165 Eh
Thermal correction to Enthalpy 0.319110 Eh
Thermal correction to Gibbs Free Energy 0.249963 Eh
Sum of electronic and zero-point Energies -748.794090 Eh
Sum of electronic and thermal Energies -748.775233 Eh
Sum of electronic and thermal Enthalpies -748.774288 Eh
Sum of electronic and thermal Free Energies -748.843435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2769 -3.2094 0.1479 3.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3684 -93.8513 -106.3069 17.0871 -9.5459 2.8295

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