GENERAL INFO

Title: 000250250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N
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: -442.984390977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0279 -0.8890 0.8263 1.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7897 -63.7618 -67.9773 -3.0130 -1.2448 -3.9277

JOB |

Energies

Energy Value Units
SCF Done: -442.984373819 Eh
Zero-point correction 0.203064 Eh
Thermal correction to Energy 0.213869 Eh
Thermal correction to Enthalpy 0.214813 Eh
Thermal correction to Gibbs Free Energy 0.165416 Eh
Sum of electronic and zero-point Energies -442.781310 Eh
Sum of electronic and thermal Energies -442.770505 Eh
Sum of electronic and thermal Enthalpies -442.769561 Eh
Sum of electronic and thermal Free Energies -442.818958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0258 -1.2091 0.1057 1.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7002 -61.4611 -70.2580 -1.3526 -2.6891 1.0141

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