GENERAL INFO

Title: 000294216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO2
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: -714.554029708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1321 -3.3047 -1.2666 4.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9469 -104.1651 -98.6495 13.1236 5.6182 5.3985

JOB |

Energies

Energy Value Units
SCF Done: -714.554048274 Eh
Zero-point correction 0.357754 Eh
Thermal correction to Energy 0.378874 Eh
Thermal correction to Enthalpy 0.379818 Eh
Thermal correction to Gibbs Free Energy 0.303770 Eh
Sum of electronic and zero-point Energies -714.196294 Eh
Sum of electronic and thermal Energies -714.175174 Eh
Sum of electronic and thermal Enthalpies -714.174230 Eh
Sum of electronic and thermal Free Energies -714.250278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1804 3.4191 0.7914 4.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7495 -103.1248 -100.2761 -13.4069 -3.7082 5.7383

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