GENERAL INFO

Title: 000201513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119513
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: -749.121057118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5999 -1.6250 1.4305 4.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9631 -102.3533 -102.5815 20.7247 -13.6755 2.3880

JOB |

Energies

Energy Value Units
SCF Done: -749.120989534 Eh
Zero-point correction 0.302570 Eh
Thermal correction to Energy 0.319522 Eh
Thermal correction to Enthalpy 0.320466 Eh
Thermal correction to Gibbs Free Energy 0.257251 Eh
Sum of electronic and zero-point Energies -748.818419 Eh
Sum of electronic and thermal Energies -748.801468 Eh
Sum of electronic and thermal Enthalpies -748.800524 Eh
Sum of electronic and thermal Free Energies -748.863739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5890 1.7661 1.2827 4.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1617 -103.4532 -101.7247 22.2553 11.4924 -2.2525

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