GENERAL INFO

Title: 000041939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27080
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: -672.732597736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8661 -2.4118 2.8054 3.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5181 -95.5640 -94.1815 -7.0217 6.5426 -1.1647

JOB |

Energies

Energy Value Units
SCF Done: -672.732525619 Eh
Zero-point correction 0.272500 Eh
Thermal correction to Energy 0.289493 Eh
Thermal correction to Enthalpy 0.290437 Eh
Thermal correction to Gibbs Free Energy 0.225130 Eh
Sum of electronic and zero-point Energies -672.460026 Eh
Sum of electronic and thermal Energies -672.443033 Eh
Sum of electronic and thermal Enthalpies -672.442088 Eh
Sum of electronic and thermal Free Energies -672.507395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8760 -2.8689 -2.3323 3.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3477 -95.1047 -94.6644 7.6580 5.0565 1.3376

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