GENERAL INFO

Title: 000132913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -675.130773325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4012 0.8843 -0.2812 1.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4985 -96.3700 -102.6522 2.4949 5.3603 0.4055

JOB |

Energies

Energy Value Units
SCF Done: -675.130790036 Eh
Zero-point correction 0.320371 Eh
Thermal correction to Energy 0.336283 Eh
Thermal correction to Enthalpy 0.337228 Eh
Thermal correction to Gibbs Free Energy 0.278572 Eh
Sum of electronic and zero-point Energies -674.810419 Eh
Sum of electronic and thermal Energies -674.794507 Eh
Sum of electronic and thermal Enthalpies -674.793562 Eh
Sum of electronic and thermal Free Energies -674.852218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3911 0.9018 0.2364 1.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3228 -96.3427 -102.7033 -2.4618 5.2245 -0.7665

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