GENERAL INFO

Title: 000158140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108207
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: -941.717356761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1725 3.9994 2.1996 4.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8041 -138.9423 -139.6219 -8.5303 -7.8194 -10.9813

JOB |

Energies

Energy Value Units
SCF Done: -941.717363734 Eh
Zero-point correction 0.369235 Eh
Thermal correction to Energy 0.393208 Eh
Thermal correction to Enthalpy 0.394152 Eh
Thermal correction to Gibbs Free Energy 0.310238 Eh
Sum of electronic and zero-point Energies -941.348129 Eh
Sum of electronic and thermal Energies -941.324156 Eh
Sum of electronic and thermal Enthalpies -941.323212 Eh
Sum of electronic and thermal Free Energies -941.407126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3684 -1.7805 -3.9778 4.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6277 -131.6050 -132.8037 -14.8951 -17.1060 -4.0725

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