GENERAL INFO

Title: 000065715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38335
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: -749.108743278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3712 -1.7632 1.2635 2.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6978 -98.7161 -100.3228 -1.7700 1.0246 6.0712

JOB |

Energies

Energy Value Units
SCF Done: -749.108802388 Eh
Zero-point correction 0.303690 Eh
Thermal correction to Energy 0.320035 Eh
Thermal correction to Enthalpy 0.320979 Eh
Thermal correction to Gibbs Free Energy 0.258693 Eh
Sum of electronic and zero-point Energies -748.805112 Eh
Sum of electronic and thermal Energies -748.788768 Eh
Sum of electronic and thermal Enthalpies -748.787824 Eh
Sum of electronic and thermal Free Energies -748.850110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6610 -1.7982 -1.0822 2.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0194 -100.5662 -99.0572 -0.7935 -2.2900 -5.6797

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