GENERAL INFO

Title: 000091404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59092
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: -403.955663981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1304 2.7512 -0.6076 2.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8384 -57.6020 -53.1685 1.7936 -1.1065 0.0968

JOB |

Energies

Energy Value Units
SCF Done: -403.955543947 Eh
Zero-point correction 0.194578 Eh
Thermal correction to Energy 0.202517 Eh
Thermal correction to Enthalpy 0.203461 Eh
Thermal correction to Gibbs Free Energy 0.162317 Eh
Sum of electronic and zero-point Energies -403.760966 Eh
Sum of electronic and thermal Energies -403.753027 Eh
Sum of electronic and thermal Enthalpies -403.752083 Eh
Sum of electronic and thermal Free Energies -403.793227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.8207 0.0063 2.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0472 -57.3485 -53.3175 1.9811 -0.6040 -0.9417

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