GENERAL INFO

Title: 000238452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO
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: -675.140885153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5153 1.7942 2.7180 3.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9033 -91.9080 -103.6633 -7.8073 6.4827 1.3525

JOB |

Energies

Energy Value Units
SCF Done: -675.140896071 Eh
Zero-point correction 0.317603 Eh
Thermal correction to Energy 0.335278 Eh
Thermal correction to Enthalpy 0.336222 Eh
Thermal correction to Gibbs Free Energy 0.270841 Eh
Sum of electronic and zero-point Energies -674.823293 Eh
Sum of electronic and thermal Energies -674.805618 Eh
Sum of electronic and thermal Enthalpies -674.804674 Eh
Sum of electronic and thermal Free Energies -674.870055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5446 1.8283 2.6786 3.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5323 -91.7054 -103.7932 -7.7063 6.2456 1.0140

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