GENERAL INFO

Title: 000047459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -673.111204487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2482 -2.8206 2.0503 11.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9484 -85.1977 -88.5433 0.5543 -0.1570 7.5704

JOB |

Energies

Energy Value Units
SCF Done: -673.111211137 Eh
Zero-point correction 0.292254 Eh
Thermal correction to Energy 0.306151 Eh
Thermal correction to Enthalpy 0.307095 Eh
Thermal correction to Gibbs Free Energy 0.251872 Eh
Sum of electronic and zero-point Energies -672.818957 Eh
Sum of electronic and thermal Energies -672.805060 Eh
Sum of electronic and thermal Enthalpies -672.804116 Eh
Sum of electronic and thermal Free Energies -672.859339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5088 -2.6616 2.1231 11.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3052 -84.8977 -88.9544 -0.1307 0.1394 7.5169

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