GENERAL INFO

Title: 000087693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 2
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: -518.335021809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0559 1.2566 0.4790 1.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8320 -69.1726 -69.8206 -8.4264 4.3206 1.6311

JOB |

Energies

Energy Value Units
SCF Done: -518.335028416 Eh
Zero-point correction 0.220097 Eh
Thermal correction to Energy 0.233544 Eh
Thermal correction to Enthalpy 0.234488 Eh
Thermal correction to Gibbs Free Energy 0.178548 Eh
Sum of electronic and zero-point Energies -518.114931 Eh
Sum of electronic and thermal Energies -518.101485 Eh
Sum of electronic and thermal Enthalpies -518.100541 Eh
Sum of electronic and thermal Free Energies -518.156480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0747 1.2643 0.4112 1.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0913 -68.9257 -70.1310 -8.5105 4.3072 1.7064

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