GENERAL INFO

Title: 000027623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -403.976469464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8462 2.7236 2.3379 4.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2036 -54.3226 -56.7836 6.2958 5.4367 -1.2407

JOB |

Energies

Energy Value Units
SCF Done: -403.976456153 Eh
Zero-point correction 0.190211 Eh
Thermal correction to Energy 0.200375 Eh
Thermal correction to Enthalpy 0.201319 Eh
Thermal correction to Gibbs Free Energy 0.155306 Eh
Sum of electronic and zero-point Energies -403.786245 Eh
Sum of electronic and thermal Energies -403.776082 Eh
Sum of electronic and thermal Enthalpies -403.775137 Eh
Sum of electronic and thermal Free Energies -403.821151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4459 -2.8077 2.5135 4.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5941 -55.6042 -57.4348 6.3632 -5.6750 2.0716

Report data Creative Commons License
This HTML file Creative Commons License