GENERAL INFO

Title: 000094893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61440
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: -675.158912805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4170 2.6621 0.2592 4.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6981 -102.2509 -94.0880 -9.5922 1.6300 1.3563

JOB |

Energies

Energy Value Units
SCF Done: -675.158811793 Eh
Zero-point correction 0.318597 Eh
Thermal correction to Energy 0.335261 Eh
Thermal correction to Enthalpy 0.336206 Eh
Thermal correction to Gibbs Free Energy 0.273502 Eh
Sum of electronic and zero-point Energies -674.840215 Eh
Sum of electronic and thermal Energies -674.823550 Eh
Sum of electronic and thermal Enthalpies -674.822606 Eh
Sum of electronic and thermal Free Energies -674.885310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9880 -3.1393 -0.2156 4.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2101 -104.6158 -94.1041 8.5818 -2.1108 2.0039

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