GENERAL INFO

Title: 000003673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -941.776177494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3411 -0.5708 -3.7173 3.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4521 -128.5254 -132.5221 1.4108 10.7218 -0.6006

JOB |

Energies

Energy Value Units
SCF Done: -941.776148247 Eh
Zero-point correction 0.373678 Eh
Thermal correction to Energy 0.395825 Eh
Thermal correction to Enthalpy 0.396769 Eh
Thermal correction to Gibbs Free Energy 0.316674 Eh
Sum of electronic and zero-point Energies -941.402470 Eh
Sum of electronic and thermal Energies -941.380323 Eh
Sum of electronic and thermal Enthalpies -941.379379 Eh
Sum of electronic and thermal Free Energies -941.459474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3569 -1.7690 3.3176 3.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6979 -129.4439 -130.0318 4.8052 -10.4145 1.4113

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