GENERAL INFO

Title: 000075897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -402.777023220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4879 4.2597 0.4024 4.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5741 -62.4951 -51.8763 -4.0303 -1.0442 -1.7858

JOB |

Energies

Energy Value Units
SCF Done: -402.777013243 Eh
Zero-point correction 0.168820 Eh
Thermal correction to Energy 0.177998 Eh
Thermal correction to Enthalpy 0.178942 Eh
Thermal correction to Gibbs Free Energy 0.133860 Eh
Sum of electronic and zero-point Energies -402.608193 Eh
Sum of electronic and thermal Energies -402.599015 Eh
Sum of electronic and thermal Enthalpies -402.598071 Eh
Sum of electronic and thermal Free Energies -402.643153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6175 -4.2620 -0.0206 4.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8271 -62.7923 -51.6270 -4.4600 0.6519 0.5876

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