GENERAL INFO

Title: 000046047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -518.484002528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4103 1.6165 0.0081 8.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1013 -58.9508 -66.6102 15.1992 0.0176 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -518.484003258 Eh
Zero-point correction 0.220871 Eh
Thermal correction to Energy 0.232738 Eh
Thermal correction to Enthalpy 0.233683 Eh
Thermal correction to Gibbs Free Energy 0.183580 Eh
Sum of electronic and zero-point Energies -518.263132 Eh
Sum of electronic and thermal Energies -518.251265 Eh
Sum of electronic and thermal Enthalpies -518.250321 Eh
Sum of electronic and thermal Free Energies -518.300423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7043 2.1493 -0.0004 7.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3295 -59.6745 -66.6100 14.3013 0.0016 -0.0017

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