GENERAL INFO

Title: 000138265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -519.343870342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8372 -0.7322 0.0321 1.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4376 -63.4122 -77.7821 5.0713 0.2171 -0.1471

JOB |

Energies

Energy Value Units
SCF Done: -519.343872022 Eh
Zero-point correction 0.230488 Eh
Thermal correction to Energy 0.243288 Eh
Thermal correction to Enthalpy 0.244232 Eh
Thermal correction to Gibbs Free Energy 0.190988 Eh
Sum of electronic and zero-point Energies -519.113384 Eh
Sum of electronic and thermal Energies -519.100584 Eh
Sum of electronic and thermal Enthalpies -519.099640 Eh
Sum of electronic and thermal Free Energies -519.152884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8338 0.7412 -0.0009 1.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0821 -63.5160 -77.7888 5.2941 -0.0031 -0.0123

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