GENERAL INFO

Title: 000075735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 2
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: -480.321661268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0440 -0.6514 -1.1411 1.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5498 -58.0392 -65.0284 0.8031 4.3131 0.4282

JOB |

Energies

Energy Value Units
SCF Done: -480.321607770 Eh
Zero-point correction 0.215247 Eh
Thermal correction to Energy 0.228442 Eh
Thermal correction to Enthalpy 0.229386 Eh
Thermal correction to Gibbs Free Energy 0.175111 Eh
Sum of electronic and zero-point Energies -480.106361 Eh
Sum of electronic and thermal Energies -480.093166 Eh
Sum of electronic and thermal Enthalpies -480.092222 Eh
Sum of electronic and thermal Free Energies -480.146497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1278 -0.5459 1.1162 1.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9925 -58.2305 -65.3322 -0.6770 4.1726 -0.3715

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