GENERAL INFO

Title: 000086321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -594.473767933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5015 2.1173 0.9501 9.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1003 -67.5779 -79.2305 -5.7607 -2.3141 -3.2536

JOB |

Energies

Energy Value Units
SCF Done: -594.473788242 Eh
Zero-point correction 0.233540 Eh
Thermal correction to Energy 0.247521 Eh
Thermal correction to Enthalpy 0.248466 Eh
Thermal correction to Gibbs Free Energy 0.192619 Eh
Sum of electronic and zero-point Energies -594.240248 Eh
Sum of electronic and thermal Energies -594.226267 Eh
Sum of electronic and thermal Enthalpies -594.225323 Eh
Sum of electronic and thermal Free Energies -594.281169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3710 2.6262 0.9731 9.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7731 -68.8687 -79.0883 -8.4990 -2.3227 -3.8352

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