GENERAL INFO

Title: 000052652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 1
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: -672.721583246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1027 -0.3148 -1.4811 1.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5610 -82.9771 -95.8250 -2.0162 -0.1269 3.1178

JOB |

Energies

Energy Value Units
SCF Done: -672.721538582 Eh
Zero-point correction 0.275384 Eh
Thermal correction to Energy 0.290790 Eh
Thermal correction to Enthalpy 0.291734 Eh
Thermal correction to Gibbs Free Energy 0.230008 Eh
Sum of electronic and zero-point Energies -672.446155 Eh
Sum of electronic and thermal Energies -672.430749 Eh
Sum of electronic and thermal Enthalpies -672.429805 Eh
Sum of electronic and thermal Free Energies -672.491531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1173 -0.3670 1.4680 1.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3722 -82.9998 -96.0621 2.5199 0.0240 -2.5574

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