GENERAL INFO

Title: 000069759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49679
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: -675.147825944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7532 -1.1278 1.2331 2.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1896 -97.6675 -95.4970 -2.3849 6.8584 -4.7388

JOB |

Energies

Energy Value Units
SCF Done: -675.147679946 Eh
Zero-point correction 0.321967 Eh
Thermal correction to Energy 0.338015 Eh
Thermal correction to Enthalpy 0.338959 Eh
Thermal correction to Gibbs Free Energy 0.277735 Eh
Sum of electronic and zero-point Energies -674.825713 Eh
Sum of electronic and thermal Energies -674.809665 Eh
Sum of electronic and thermal Enthalpies -674.808721 Eh
Sum of electronic and thermal Free Energies -674.869945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7510 -1.5988 0.4921 2.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1327 -92.6099 -100.6994 -5.7730 4.3099 -2.7740

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