GENERAL INFO

Title: 000000004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -249.353880837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4585 -1.5550 -0.9568 3.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0260 -30.3435 -30.1593 1.3852 -0.8855 1.3327

JOB |

Energies

Energy Value Units
SCF Done: -249.353891646 Eh
Zero-point correction 0.122200 Eh
Thermal correction to Energy 0.129178 Eh
Thermal correction to Enthalpy 0.130123 Eh
Thermal correction to Gibbs Free Energy 0.092390 Eh
Sum of electronic and zero-point Energies -249.231692 Eh
Sum of electronic and thermal Energies -249.224713 Eh
Sum of electronic and thermal Enthalpies -249.223769 Eh
Sum of electronic and thermal Free Energies -249.261502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5393 -1.5318 -0.7639 3.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0977 -30.3710 -30.2852 1.3713 -0.9051 1.2257

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