GENERAL INFO

Title: 000154101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97894
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: -749.098760155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3223 -0.6574 2.6556 2.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5568 -98.8580 -98.5744 5.2563 0.6154 11.1393

JOB |

Energies

Energy Value Units
SCF Done: -749.098773523 Eh
Zero-point correction 0.303954 Eh
Thermal correction to Energy 0.320421 Eh
Thermal correction to Enthalpy 0.321365 Eh
Thermal correction to Gibbs Free Energy 0.258660 Eh
Sum of electronic and zero-point Energies -748.794819 Eh
Sum of electronic and thermal Energies -748.778352 Eh
Sum of electronic and thermal Enthalpies -748.777408 Eh
Sum of electronic and thermal Free Energies -748.840113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3382 -0.2113 -2.7258 2.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7204 -95.1365 -102.4242 -5.3302 -0.6453 -10.4265

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