GENERAL INFO

Title: 000247451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N
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: -328.796301789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2567 -0.2281 0.7706 0.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7704 -47.1573 -52.9542 0.3878 0.8508 0.5427

JOB |

Energies

Energy Value Units
SCF Done: -328.796295944 Eh
Zero-point correction 0.186758 Eh
Thermal correction to Energy 0.195074 Eh
Thermal correction to Enthalpy 0.196018 Eh
Thermal correction to Gibbs Free Energy 0.154150 Eh
Sum of electronic and zero-point Energies -328.609538 Eh
Sum of electronic and thermal Energies -328.601222 Eh
Sum of electronic and thermal Enthalpies -328.600278 Eh
Sum of electronic and thermal Free Energies -328.642146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2457 -0.2160 0.7777 0.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8009 -47.1646 -53.0028 0.4482 0.8098 0.3895

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